inchi
stringlengths 17
86
| smiles
stringlengths 1
28
| rotational_constant_a
float64 0
620k
| rotational_constant_b
float64 0.34
438
| rotational_constant_c
float64 0.33
283
| dipole_moment
float64 0
29.6
| polarizability
float64 6.31
197
| homo
float64 -0.43
-0.1
| lumo
float64 -0.18
0.19
| gap
float64 0.02
0.62
| r2
float64 19
3.37k
| zero_point_energy
float64 0.02
0.27
| u0
float64 -714.57
-40.48
| u298
float64 -714.56
-40.48
| h298
float64 -714.56
-40.48
| g298
float64 -714.6
-40.5
| heat_capacity
float64 6
47
|
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
InChI=1S/C5H8F3N/c1-9-2-4(3-9)5(6,7)8/h4H,2-3H2,1H3 | CN1CC(C1)C(F)(F)F | 3.44816 | 0.98382 | 0.94301 | 1.5858 | 61.98 | -0.2241 | 0.0786 | 0.3027 | 1,269.9111 | 0.132347 | -549.495021 | -549.486401 | -549.485456 | -549.529138 | 31.302 |
InChI=1S/C5H7F3O/c1-4(2-3(4)9)5(6,7)8/h3,9H,2H2,1H3/t3-,4-/m1/s1 | CC1(CC1O)C(F)(F)F | 2.6059 | 1.24506 | 1.15767 | 2.6781 | 57.67 | -0.2728 | 0.0679 | 0.3407 | 1,097.4151 | 0.118858 | -569.384067 | -569.375024 | -569.37408 | -569.417963 | 33.281 |
InChI=1S/C4H6F3NO/c5-4(6,7)3(8)1-2(3)9/h2,9H,1,8H2/t2-,3+/m1/s1 | NC1(CC1O)C(F)(F)F | 2.67699 | 1.24227 | 1.16372 | 1.9359 | 54.06 | -0.247 | 0.0656 | 0.3126 | 1,073.1055 | 0.108648 | -585.431921 | -585.423383 | -585.422439 | -585.465208 | 32.116 |
InChI=1S/C4H5F3O2/c5-4(6,7)3(9)1-2(3)8/h2,8-9H,1H2/t2-,3+/m0/s1 | OC1CC1(O)C(F)(F)F | 2.73809 | 1.24379 | 1.17189 | 2.861 | 50.71 | -0.259 | 0.0411 | 0.3001 | 1,055.1089 | 0.095399 | -605.303874 | -605.295359 | -605.294415 | -605.3372 | 31.616 |
InChI=1S/C6H9F3/c1-4-3-5(4,2)6(7,8)9/h4H,3H2,1-2H3/t4-,5-/m0/s1 | CC1CC1(C)C(F)(F)F | 2.54272 | 1.23429 | 1.14871 | 2.2481 | 64.7 | -0.2877 | 0.0874 | 0.3751 | 1,154.7058 | 0.142393 | -533.462415 | -533.453007 | -533.452063 | -533.496783 | 34.574 |
InChI=1S/C5H8F3N/c1-3-2-4(3,9)5(6,7)8/h3H,2,9H2,1H3/t3-,4+/m0/s1 | CC1CC1(N)C(F)(F)F | 2.59891 | 1.23725 | 1.16004 | 3.2362 | 61.05 | -0.2439 | 0.0686 | 0.3125 | 1,129.9394 | 0.131232 | -549.503966 | -549.494597 | -549.493653 | -549.538217 | 34.411 |
InChI=1S/C5H7F3O/c1-3-2-4(3,9)5(6,7)8/h3,9H,2H2,1H3/t3-,4+/m0/s1 | CC1CC1(O)C(F)(F)F | 2.65178 | 1.23722 | 1.16724 | 1.863 | 57.94 | -0.275 | 0.07 | 0.345 | 1,110.5923 | 0.118821 | -569.385046 | -569.37603 | -569.375086 | -569.418859 | 33.255 |
InChI=1S/C5H8F3N/c1-3-4(2,9-3)5(6,7)8/h3,9H,1-2H3/t3-,4+/m1/s1 | CC1NC1(C)C(F)(F)F | 2.59628 | 1.24387 | 1.14663 | 1.3608 | 61.43 | -0.2624 | 0.085 | 0.3473 | 1,134.7075 | 0.131105 | -549.505228 | -549.495979 | -549.495035 | -549.539471 | 33.721 |
InChI=1S/C5H7F3O/c1-3-4(2,9-3)5(6,7)8/h3H,1-2H3/t3-,4+/m1/s1 | CC1OC1(C)C(F)(F)F | 2.65952 | 1.24437 | 1.1401 | 2.6248 | 57.89 | -0.2812 | 0.0799 | 0.3611 | 1,122.5339 | 0.117987 | -569.386953 | -569.377684 | -569.37674 | -569.421445 | 33.156 |
InChI=1S/C5H8F3N/c1-4(3-9(4)2)5(6,7)8/h3H2,1-2H3/t4-,9?/m1/s1 | CN1CC1(C)C(F)(F)F | 2.57798 | 1.28264 | 1.19221 | 2.9265 | 61.67 | -0.2429 | 0.0818 | 0.3247 | 1,109.6755 | 0.130427 | -549.492085 | -549.482823 | -549.481878 | -549.526344 | 33.666 |
InChI=1S/C5H7F3O/c6-5(7,8)2-3-1-4(3)9/h3-4,9H,1-2H2/t3-,4-/m0/s1 | OC1CC1CC(F)(F)F | 3.23934 | 0.9207 | 0.87324 | 2.7463 | 57.78 | -0.2681 | 0.0716 | 0.3397 | 1,313.3166 | 0.119841 | -569.38064 | -569.371877 | -569.370933 | -569.415113 | 31.989 |
InChI=1S/C6H9F3/c1-4-2-5(4)3-6(7,8)9/h4-5H,2-3H2,1H3/t4-,5-/m0/s1 | CC1CC1CC(F)(F)F | 3.22407 | 0.88878 | 0.84419 | 2.2632 | 64.97 | -0.2816 | 0.0849 | 0.3665 | 1,402.0526 | 0.143359 | -533.457412 | -533.448278 | -533.447333 | -533.492413 | 33.312 |
InChI=1S/C5H8F3N/c1-4-2-9(4)3-5(6,7)8/h4H,2-3H2,1H3/t4-,9?/m0/s1 | CC1CN1CC(F)(F)F | 3.30513 | 0.92504 | 0.87424 | 2.9763 | 62.08 | -0.2409 | 0.0799 | 0.3207 | 1,346.7958 | 0.131305 | -549.488452 | -549.479451 | -549.478507 | -549.523245 | 32.425 |
InChI=1S/C5H8F3N/c1-3-4(9-3)2-5(6,7)8/h3-4,9H,2H2,1H3/t3-,4+/m1/s1 | CC1NC1CC(F)(F)F | 3.35801 | 0.87353 | 0.83268 | 2.7951 | 61.83 | -0.2556 | 0.072 | 0.3276 | 1,398.8026 | 0.131854 | -549.500304 | -549.491232 | -549.490288 | -549.535455 | 32.539 |
InChI=1S/C5H7F3O/c1-3-4(9-3)2-5(6,7)8/h3-4H,2H2,1H3/t3-,4+/m1/s1 | CC1OC1CC(F)(F)F | 3.42452 | 0.88563 | 0.84855 | 3.231 | 58.31 | -0.2737 | 0.0853 | 0.3591 | 1,364.5174 | 0.119024 | -569.382471 | -569.373489 | -569.372545 | -569.417632 | 31.797 |
InChI=1S/C5H8F3N/c1-9-3-4(9)2-5(6,7)8/h4H,2-3H2,1H3/t4-,9?/m1/s1 | CN1CC1CC(F)(F)F | 3.02987 | 1.03097 | 0.93414 | 2.2908 | 61.86 | -0.2344 | 0.083 | 0.3174 | 1,263.3613 | 0.13153 | -549.488072 | -549.479167 | -549.478223 | -549.52258 | 32.323 |
InChI=1S/C5H7F3O/c6-5(7,8)3-1-2-4(3)9/h3-4,9H,1-2H2/t3-,4+/m1/s1 | OC1CCC1C(F)(F)F | 2.43064 | 1.49738 | 1.184 | 1.9979 | 57.01 | -0.271 | 0.0678 | 0.3388 | 1,040.7543 | 0.120996 | -569.386729 | -569.378536 | -569.377592 | -569.419819 | 30.833 |
InChI=1S/C4H6F3NO/c5-4(6,7)3-2(9)1-8-3/h2-3,8-9H,1H2/t2-,3+/m0/s1 | OC1CNC1C(F)(F)F | 2.61299 | 1.39012 | 1.14325 | 2.7819 | 53.91 | -0.2464 | 0.0587 | 0.3051 | 1,052.5989 | 0.10947 | -585.422948 | -585.414695 | -585.413751 | -585.456605 | 30.181 |
InChI=1S/C4H5F3O2/c5-4(6,7)3-2(8)1-9-3/h2-3,8H,1H2/t2-,3+/m0/s1 | OC1COC1C(F)(F)F | 2.53874 | 1.51028 | 1.20418 | 2.7029 | 50.21 | -0.2716 | 0.0453 | 0.3168 | 997.7578 | 0.096446 | -605.300678 | -605.292387 | -605.291443 | -605.334252 | 29.502 |
InChI=1S/C6H9F3/c1-4-2-3-5(4)6(7,8)9/h4-5H,2-3H2,1H3/t4-,5+/m0/s1 | CC1CCC1C(F)(F)F | 2.3616 | 1.48168 | 1.16284 | 2.1136 | 64.27 | -0.3066 | 0.073 | 0.3797 | 1,093.0743 | 0.144212 | -533.460681 | -533.452068 | -533.451124 | -533.494102 | 32.356 |
InChI=1S/C5H8F3N/c1-3-2-9-4(3)5(6,7)8/h3-4,9H,2H2,1H3/t3-,4+/m0/s1 | CC1CNC1C(F)(F)F | 2.56214 | 1.35245 | 1.11998 | 2.7822 | 60.92 | -0.2398 | 0.0671 | 0.3068 | 1,108.2307 | 0.132941 | -549.49794 | -549.489349 | -549.488405 | -549.531786 | 31.538 |
InChI=1S/C5H7F3O/c1-3-2-9-4(3)5(6,7)8/h3-4H,2H2,1H3/t3-,4+/m0/s1 | CC1COC1C(F)(F)F | 2.43649 | 1.49816 | 1.17915 | 2.723 | 57.1 | -0.2669 | 0.0603 | 0.3272 | 1,050.7552 | 0.120265 | -569.378006 | -569.369504 | -569.36856 | -569.411718 | 30.693 |
InChI=1S/C5H7F3O/c1-3-4(2-9-3)5(6,7)8/h3-4H,2H2,1H3/t3-,4-/m1/s1 | CC1OCC1C(F)(F)F | 2.54171 | 1.40839 | 1.14021 | 1.5053 | 57.38 | -0.2581 | 0.0739 | 0.332 | 1,068.4348 | 0.120226 | -569.381389 | -569.372891 | -569.371947 | -569.415256 | 30.662 |
InChI=1S/C5H8F3N/c1-9-3-2-4(9)5(6,7)8/h4H,2-3H2,1H3/t4-/m0/s1 | CN1CCC1C(F)(F)F | 2.55065 | 1.32152 | 1.0696 | 2.5006 | 61.91 | -0.2289 | 0.0778 | 0.3067 | 1,141.7603 | 0.132197 | -549.496837 | -549.488155 | -549.487211 | -549.530783 | 31.483 |
InChI=1S/C4H6F3NO/c1-8-3-9-2-4(5,6)7/h3H,2H2,1H3 | CN=COCC(F)(F)F | 3.8293 | 0.77274 | 0.74464 | 2.6711 | 59.25 | -0.2631 | 0.015 | 0.2781 | 1,508.731 | 0.107012 | -585.443361 | -585.434082 | -585.433138 | -585.478953 | 31.663 |
InChI=1S/C5H5F3O/c6-5(7,8)3-1-2-4-9/h9H,3-4H2 | OCC#CCC(F)(F)F | 4.25496 | 0.61704 | 0.61419 | 2.4611 | 59.68 | -0.2606 | 0.0212 | 0.2818 | 1,747.5219 | 0.095255 | -568.157316 | -568.147792 | -568.146848 | -568.194256 | 32.002 |
InChI=1S/C6H7F3/c1-2-3-4-5-6(7,8)9/h2,5H2,1H3 | CCC#CCC(F)(F)F | 3.92325 | 0.64817 | 0.63568 | 2.1727 | 66.71 | -0.2599 | 0.0436 | 0.3035 | 1,767.8935 | 0.118992 | -532.243359 | -532.233649 | -532.232705 | -532.281286 | 33.228 |
InChI=1S/C4H5F3O2/c5-4(6,7)1-3(9)2-8/h8H,1-2H2 | OCC(=O)CC(F)(F)F | 3.12123 | 0.94386 | 0.86046 | 3.6742 | 51.82 | -0.2627 | -0.0317 | 0.2309 | 1,291.013 | 0.094482 | -605.336066 | -605.326725 | -605.32578 | -605.37275 | 31.675 |
InChI=1S/C5H7F3O/c1-2-4(9)3-5(6,7)8/h2-3H2,1H3 | CCC(=O)CC(F)(F)F | 3.77827 | 0.8275 | 0.78223 | 3.8701 | 58.41 | -0.2615 | -0.026 | 0.2355 | 1,456.9107 | 0.117846 | -569.422177 | -569.412512 | -569.411568 | -569.459381 | 33.087 |
InChI=1S/C4H6F3NO/c1-8-3(9)2-4(5,6)7/h2H2,1H3,(H,8,9) | CNC(=O)CC(F)(F)F | 2.9707 | 1.00995 | 0.88851 | 2.5938 | 55.77 | -0.259 | 0.0182 | 0.2771 | 1,283.3184 | 0.10809 | -585.49157 | -585.482181 | -585.481237 | -585.527441 | 32.073 |
InChI=1S/C4H5F3O2/c1-9-3(8)2-4(5,6)7/h2H2,1H3 | COC(=O)CC(F)(F)F | 3.86864 | 0.87333 | 0.82312 | 3.4217 | 51.66 | -0.2878 | -0.0009 | 0.287 | 1,352.3794 | 0.095272 | -605.365498 | -605.35628 | -605.355336 | -605.402315 | 30.887 |
InChI=1S/C4H7F3N2/c1-8-3(9-2)4(5,6)7/h1-2H3,(H,8,9) | CNC(=NC)C(F)(F)F | 2.03816 | 1.45033 | 1.00831 | 1.7174 | 62.33 | -0.2276 | 0.0097 | 0.2374 | 1,187.9781 | 0.118971 | -565.570273 | -565.560225 | -565.55928 | -565.606466 | 34.265 |
InChI=1S/C5H5F3O/c1-2-4(3-9)5(6,7)8/h1,4,9H,3H2/t4-/m1/s1 | OCC(C#C)C(F)(F)F | 1.83629 | 1.61742 | 1.03818 | 0.9396 | 56.3 | -0.2736 | 0.0328 | 0.3064 | 1,114.9339 | 0.095206 | -568.154734 | -568.145692 | -568.144748 | -568.189051 | 32.458 |
InChI=1S/C4H4F3NO/c5-4(6,7)3(1-8)2-9/h3,9H,2H2/t3-/m1/s1 | OCC(C#N)C(F)(F)F | 1.83236 | 1.63446 | 1.04411 | 2.6669 | 51.7 | -0.3029 | 0.0101 | 0.3131 | 1,089.8648 | 0.084812 | -584.258506 | -584.249804 | -584.24886 | -584.292638 | 30.479 |
InChI=1S/C6H7F3/c1-3-5(4-2)6(7,8)9/h1,5H,4H2,2H3/t5-/m1/s1 | CCC(C#C)C(F)(F)F | 2.078 | 1.34325 | 0.98106 | 1.9258 | 63.07 | -0.2783 | 0.0368 | 0.3151 | 1,212.344 | 0.118328 | -532.233807 | -532.22432 | -532.223376 | -532.268641 | 33.975 |
InChI=1S/C5H6F3N/c1-2-4(3-9)5(6,7)8/h4H,2H2,1H3/t4-/m0/s1 | CCC(C#N)C(F)(F)F | 2.12328 | 1.33751 | 0.98693 | 3.5937 | 58.34 | -0.3374 | 0.015 | 0.3524 | 1,187.5967 | 0.107917 | -548.339001 | -548.329827 | -548.328883 | -548.373765 | 31.995 |
InChI=1S/C5H6F3N/c1-3-4(9-2)5(6,7)8/h1,4,9H,2H3/t4-/m0/s1 | CNC(C#C)C(F)(F)F | 2.07876 | 1.39682 | 1.00848 | 2.4108 | 59.98 | -0.2457 | 0.0313 | 0.277 | 1,171.5871 | 0.107134 | -548.26674 | -548.257356 | -548.256412 | -548.3015 | 33.225 |
InChI=1S/C4H5F3N2/c1-9-3(2-8)4(5,6)7/h3,9H,1H3/t3-/m0/s1 | CNC(C#N)C(F)(F)F | 2.11945 | 1.3909 | 1.01388 | 2.9599 | 55.35 | -0.2681 | 0.0103 | 0.2784 | 1,147.4732 | 0.09668 | -564.371502 | -564.362424 | -564.36148 | -564.406137 | 31.325 |
InChI=1S/C5H5F3O/c1-3-4(9-2)5(6,7)8/h1,4H,2H3/t4-/m0/s1 | COC(C#C)C(F)(F)F | 1.77194 | 1.70989 | 1.05887 | 1.9843 | 57.05 | -0.2751 | 0.0181 | 0.2932 | 1,115.5019 | 0.09408 | -568.13846 | -568.1291 | -568.128156 | -568.173465 | 32.434 |
InChI=1S/C4H4F3NO/c1-9-3(2-8)4(5,6)7/h3H,1H3/t3-/m0/s1 | COC(C#N)C(F)(F)F | 2.13446 | 1.43635 | 1.03597 | 3.3821 | 52.06 | -0.3091 | -0.0064 | 0.3027 | 1,113.4431 | 0.083663 | -584.242805 | -584.23379 | -584.232846 | -584.277562 | 30.44 |
InChI=1S/C5H9F3O/c1-4(2,3-9)5(6,7)8/h9H,3H2,1-2H3 | CC(C)(CO)C(F)(F)F | 2.36058 | 1.21796 | 1.18129 | 1.9988 | 60.36 | -0.2782 | 0.0634 | 0.3417 | 1,137.7663 | 0.141408 | -570.603249 | -570.593152 | -570.592208 | -570.638091 | 36.603 |
InChI=1S/C4H8F3NO/c1-3(8,2-9)4(5,6)7/h9H,2,8H2,1H3/t3-/m1/s1 | CC(N)(CO)C(F)(F)F | 2.41124 | 1.22208 | 1.18552 | 1.7357 | 56.86 | -0.2656 | 0.0643 | 0.3299 | 1,113.3485 | 0.131408 | -586.653385 | -586.643896 | -586.642952 | -586.687427 | 35.306 |
InChI=1S/C4H7F3O2/c1-3(9,2-8)4(5,6)7/h8-9H,2H2,1H3/t3-/m1/s1 | CC(O)(CO)C(F)(F)F | 2.45567 | 1.23912 | 1.19497 | 3.3752 | 53.61 | -0.2785 | 0.0469 | 0.3254 | 1,092.4102 | 0.11793 | -606.529525 | -606.519855 | -606.518911 | -606.56396 | 35.117 |
InChI=1S/C6H11F3/c1-4-5(2,3)6(7,8)9/h4H2,1-3H3 | CCC(C)(C)C(F)(F)F | 2.30154 | 1.20858 | 1.16566 | 2.0641 | 67.2 | -0.3279 | 0.0772 | 0.4051 | 1,198.7358 | 0.165097 | -534.680735 | -534.670538 | -534.669594 | -534.71565 | 37.741 |
InChI=1S/C5H10F3N/c1-3-4(2,9)5(6,7)8/h3,9H2,1-2H3/t4-/m1/s1 | CCC(C)(N)C(F)(F)F | 2.35126 | 1.21465 | 1.17024 | 0.9411 | 63.85 | -0.255 | 0.0736 | 0.3286 | 1,174.2644 | 0.154161 | -550.728325 | -550.718254 | -550.71731 | -550.762992 | 37.305 |
InChI=1S/C5H9F3O/c1-3-4(2,9)5(6,7)8/h9H,3H2,1-2H3/t4-/m1/s1 | CCC(C)(O)C(F)(F)F | 2.38402 | 1.22511 | 1.1754 | 1.6508 | 60.45 | -0.2861 | 0.0687 | 0.3548 | 1,154.4095 | 0.141373 | -570.608581 | -570.598666 | -570.597722 | -570.643138 | 36.514 |
InChI=1S/C5H10F3N/c1-4(2,9-3)5(6,7)8/h9H,1-3H3 | CNC(C)(C)C(F)(F)F | 2.31412 | 1.2558 | 1.20881 | 2.4102 | 64.15 | -0.2293 | 0.0756 | 0.3049 | 1,155.0412 | 0.153622 | -550.716301 | -550.706199 | -550.705254 | -550.751009 | 37.167 |
InChI=1S/C5H9F3O/c1-4(2,9-3)5(6,7)8/h1-3H3 | COC(C)(C)C(F)(F)F | 2.32607 | 1.29147 | 1.24337 | 2.9077 | 60.86 | -0.2664 | 0.0786 | 0.345 | 1,121.0418 | 0.140654 | -570.593718 | -570.583619 | -570.582675 | -570.628906 | 36.328 |
InChI=1S/C4H7F3O2/c5-4(6,7)1-3(9)2-8/h3,8-9H,1-2H2/t3-/m0/s1 | OCC(O)CC(F)(F)F | 2.60398 | 0.95394 | 0.81859 | 2.0024 | 53.99 | -0.2672 | 0.0556 | 0.3228 | 1,363.4472 | 0.11868 | -606.525245 | -606.515551 | -606.514607 | -606.560879 | 34.095 |
InChI=1S/C5H9F3O/c1-4(3-9)2-5(6,7)8/h4,9H,2-3H2,1H3/t4-/m1/s1 | CC(CO)CC(F)(F)F | 3.22912 | 0.80542 | 0.75373 | 3.0155 | 61.27 | -0.2751 | 0.0676 | 0.3427 | 1,494.2587 | 0.142286 | -570.600585 | -570.590641 | -570.589697 | -570.636533 | 35.246 |
InChI=1S/C6H11F3/c1-3-5(2)4-6(7,8)9/h5H,3-4H2,1-2H3/t5-/m1/s1 | CCC(C)CC(F)(F)F | 3.14559 | 0.80325 | 0.75058 | 2.1389 | 68.27 | -0.322 | 0.0777 | 0.3997 | 1,566.6724 | 0.165829 | -534.678987 | -534.668852 | -534.667908 | -534.715168 | 36.486 |
InChI=1S/C5H9F3O/c1-2-4(9)3-5(6,7)8/h4,9H,2-3H2,1H3/t4-/m1/s1 | CCC(O)CC(F)(F)F | 3.42378 | 0.8129 | 0.76949 | 2.8438 | 61.42 | -0.2769 | 0.0604 | 0.3374 | 1,503.1077 | 0.141918 | -570.604877 | -570.59491 | -570.593966 | -570.64064 | 35.437 |
InChI=1S/C5H10F3N/c1-3-9(2)4-5(6,7)8/h3-4H2,1-2H3 | CCN(C)CC(F)(F)F | 2.63933 | 0.98277 | 0.86268 | 2.3564 | 65.71 | -0.2241 | 0.0787 | 0.3028 | 1,395.1467 | 0.154149 | -550.706973 | -550.696942 | -550.695997 | -550.743066 | 35.51 |
InChI=1S/C5H9F3O/c1-4(9-2)3-5(6,7)8/h4H,3H2,1-2H3/t4-/m0/s1 | COC(C)CC(F)(F)F | 2.59846 | 1.01861 | 0.87389 | 2.6064 | 61.69 | -0.2596 | 0.0769 | 0.3365 | 1,356.7183 | 0.141481 | -570.594877 | -570.584822 | -570.583878 | -570.631539 | 35.013 |
InChI=1S/C5H7F3O/c1-2-4(3-9)5(6,7)8/h3-4H,2H2,1H3/t4-/m0/s1 | CCC(C=O)C(F)(F)F | 2.13735 | 1.25575 | 0.95619 | 1.9613 | 58.19 | -0.2669 | -0.0407 | 0.2262 | 1,226.8549 | 0.118127 | -569.411087 | -569.401507 | -569.400562 | -569.446675 | 33.012 |
InChI=1S/C4H6F3NO/c1-8-3(2-9)4(5,6)7/h2-3,8H,1H3/t3-/m0/s1 | CNC(C=O)C(F)(F)F | 1.91502 | 1.49289 | 1.01967 | 1.969 | 55.29 | -0.2436 | -0.048 | 0.1957 | 1,149.9858 | 0.10711 | -585.447858 | -585.43864 | -585.437696 | -585.482613 | 32.007 |
InChI=1S/C4H5F3O2/c1-9-3(2-8)4(5,6)7/h2-3H,1H3/t3-/m0/s1 | COC(C=O)C(F)(F)F | 1.87302 | 1.61121 | 1.06631 | 3.1247 | 51.83 | -0.2689 | -0.0472 | 0.2217 | 1,105.9225 | 0.093861 | -605.318363 | -605.308943 | -605.307998 | -605.354049 | 31.46 |
InChI=1S/C4H7F3O2/c5-4(6,7)3(1-8)2-9/h3,8-9H,1-2H2 | OCC(CO)C(F)(F)F | 1.91231 | 1.42979 | 1.00906 | 0.9913 | 53.72 | -0.2709 | 0.0791 | 0.3501 | 1,170.4927 | 0.119547 | -606.522716 | -606.513305 | -606.512361 | -606.557504 | 33.709 |
InChI=1S/C6H11F3/c1-3-5(4-2)6(7,8)9/h5H,3-4H2,1-2H3 | CCC(CC)C(F)(F)F | 1.86343 | 1.39315 | 0.99013 | 1.976 | 68.19 | -0.328 | 0.0848 | 0.4128 | 1,285.871 | 0.165975 | -534.6781 | -534.667936 | -534.666991 | -534.714087 | 36.561 |
InChI=1S/C5H9F3O/c1-2-4(3-9)5(6,7)8/h4,9H,2-3H2,1H3/t4-/m0/s1 | CCC(CO)C(F)(F)F | 1.78375 | 1.39036 | 0.95142 | 1.5366 | 60.78 | -0.273 | 0.0818 | 0.3548 | 1,267.9303 | 0.142725 | -570.60177 | -570.591975 | -570.591031 | -570.637052 | 35.131 |
InChI=1S/C5H10F3N/c1-3-4(9-2)5(6,7)8/h4,9H,3H2,1-2H3/t4-/m1/s1 | CCC(NC)C(F)(F)F | 1.84905 | 1.36401 | 0.95757 | 2.8306 | 64.76 | -0.2328 | 0.0701 | 0.3029 | 1,287.6953 | 0.154488 | -550.714548 | -550.704407 | -550.703463 | -550.750107 | 36.085 |
InChI=1S/C5H9F3O/c1-3-4(9-2)5(6,7)8/h4H,3H2,1-2H3/t4-/m1/s1 | CCC(OC)C(F)(F)F | 1.95402 | 1.36095 | 0.97562 | 1.9632 | 61.51 | -0.2705 | 0.0777 | 0.3482 | 1,251.8836 | 0.141706 | -570.593328 | -570.583245 | -570.582301 | -570.629245 | 35.099 |
InChI=1S/C4H8F3NO/c1-8-3(2-9)4(5,6)7/h3,8-9H,2H2,1H3/t3-/m0/s1 | CNC(CO)C(F)(F)F | 1.95967 | 1.38759 | 1.0362 | 1.6307 | 57.59 | -0.2333 | 0.0684 | 0.3017 | 1,187.9157 | 0.131677 | -586.637685 | -586.628059 | -586.627115 | -586.672831 | 34.207 |
InChI=1S/C4H7F3O2/c1-9-3(2-8)4(5,6)7/h3,8H,2H2,1H3/t3-/m0/s1 | COC(CO)C(F)(F)F | 1.76928 | 1.66926 | 1.10021 | 2.9727 | 54.48 | -0.27 | 0.0667 | 0.3367 | 1,117.9049 | 0.118667 | -606.513038 | -606.503408 | -606.502464 | -606.54863 | 33.389 |
InChI=1S/C5H7F3O/c6-5(7,8)4(3-9)1-2-4/h9H,1-3H2 | OCC1(CC1)C(F)(F)F | 2.04248 | 1.60033 | 1.21381 | 1.3984 | 57.32 | -0.2745 | 0.0815 | 0.356 | 1,049.8282 | 0.120031 | -569.381887 | -569.373175 | -569.372231 | -569.415642 | 32.219 |
InChI=1S/C4H6F3NO/c5-4(6,7)3(2-9)1-8-3/h8-9H,1-2H2/t3-/m1/s1 | OCC1(CN1)C(F)(F)F | 2.11118 | 1.58728 | 1.22208 | 2.0386 | 53.99 | -0.2706 | 0.0637 | 0.3343 | 1,027.9054 | 0.108731 | -585.419672 | -585.4111 | -585.410156 | -585.453456 | 31.232 |
InChI=1S/C4H5F3O2/c5-4(6,7)3(1-8)2-9-3/h8H,1-2H2/t3-/m0/s1 | OCC1(CO1)C(F)(F)F | 2.00738 | 1.69014 | 1.22859 | 2.8791 | 50.42 | -0.2827 | 0.047 | 0.3297 | 1,008.7126 | 0.09553 | -605.296345 | -605.2877 | -605.286756 | -605.330477 | 30.76 |
InChI=1S/C6H9F3/c1-2-5(3-4-5)6(7,8)9/h2-4H2,1H3 | CCC1(CC1)C(F)(F)F | 1.99451 | 1.59653 | 1.2032 | 2.0672 | 64.35 | -0.2969 | 0.0852 | 0.3821 | 1,101.0474 | 0.143236 | -533.459492 | -533.450436 | -533.449492 | -533.493718 | 33.676 |
InChI=1S/C5H8F3N/c1-2-4(3-9-4)5(6,7)8/h9H,2-3H2,1H3/t4-/m0/s1 | CCC1(CN1)C(F)(F)F | 2.02963 | 1.60734 | 1.21247 | 3.0711 | 60.96 | -0.2632 | 0.0634 | 0.3266 | 1,077.6246 | 0.131948 | -549.497417 | -549.488515 | -549.487571 | -549.531519 | 32.755 |
InChI=1S/C5H7F3O/c1-2-4(3-9-4)5(6,7)8/h2-3H2,1H3/t4-/m0/s1 | CCC1(CO1)C(F)(F)F | 2.08208 | 1.59327 | 1.21848 | 2.2623 | 57.47 | -0.2867 | 0.0711 | 0.3578 | 1,059.9147 | 0.119149 | -569.378676 | -569.369834 | -569.36889 | -569.412908 | 32.03 |
InChI=1S/C5H8F3N/c1-9-4(2-3-4)5(6,7)8/h9H,2-3H2,1H3 | CNC1(CC1)C(F)(F)F | 2.04442 | 1.62649 | 1.23002 | 1.366 | 61.2 | -0.2349 | 0.0936 | 0.3285 | 1,064.6621 | 0.131833 | -549.496924 | -549.48794 | -549.486996 | -549.53087 | 33.187 |
InChI=1S/C5H7F3O/c1-9-4(2-3-4)5(6,7)8/h2-3H2,1H3 | COC1(CC1)C(F)(F)F | 2.10599 | 1.63232 | 1.24954 | 2.0333 | 57.85 | -0.2716 | 0.0879 | 0.3594 | 1,038.1602 | 0.11898 | -569.369839 | -569.360964 | -569.36002 | -569.403862 | 32.244 |
InChI=1S/C5H7F3O/c6-5(7,8)4-1-3(4)2-9/h3-4,9H,1-2H2/t3-,4-/m1/s1 | OCC1CC1C(F)(F)F | 3.05964 | 1.00881 | 0.91998 | 1.2168 | 58.05 | -0.2694 | 0.07 | 0.3394 | 1,256.0884 | 0.119854 | -569.376251 | -569.36725 | -569.366305 | -569.411272 | 32.087 |
InChI=1S/C4H6F3NO/c5-4(6,7)3-2(1-9)8-3/h2-3,8-9H,1H2/t2-,3-/m1/s1 | OCC1NC1C(F)(F)F | 3.16635 | 0.99684 | 0.92575 | 2.4836 | 54.52 | -0.2657 | 0.0541 | 0.3198 | 1,239.8119 | 0.109005 | -585.416908 | -585.408223 | -585.407279 | -585.451667 | 30.925 |
InChI=1S/C4H5F3O2/c5-4(6,7)3-2(1-8)9-3/h2-3,8H,1H2/t2-,3-/m1/s1 | OCC1OC1C(F)(F)F | 3.22943 | 1.00134 | 0.93163 | 1.1141 | 51.05 | -0.2801 | 0.0584 | 0.3385 | 1,220.4148 | 0.095903 | -605.295985 | -605.28731 | -605.286366 | -605.330995 | 30.326 |
InChI=1S/C6H9F3/c1-2-4-3-5(4)6(7,8)9/h4-5H,2-3H2,1H3/t4-,5+/m0/s1 | CCC1CC1C(F)(F)F | 3.00632 | 1.00857 | 0.92024 | 2.1856 | 65.09 | -0.2949 | 0.0779 | 0.3728 | 1,317.4022 | 0.143357 | -533.457221 | -533.448051 | -533.447107 | -533.492214 | 33.33 |
InChI=1S/C5H8F3N/c1-2-3-4(9-3)5(6,7)8/h3-4,9H,2H2,1H3/t3-,4-/m1/s1 | CCC1NC1C(F)(F)F | 3.11992 | 0.99539 | 0.91929 | 2.8914 | 61.92 | -0.2683 | 0.0603 | 0.3286 | 1,306.0487 | 0.132034 | -549.496316 | -549.487278 | -549.486333 | -549.531296 | 32.458 |
InChI=1S/C5H7F3O/c1-2-3-4(9-3)5(6,7)8/h3-4H,2H2,1H3/t3-,4-/m1/s1 | CCC1OC1C(F)(F)F | 3.15831 | 1.01257 | 0.94133 | 2.2599 | 58.32 | -0.2867 | 0.0694 | 0.3561 | 1,271.7629 | 0.119161 | -569.376563 | -569.367581 | -569.366637 | -569.411703 | 31.741 |
InChI=1S/C5H8F3N/c1-2-9-3-4(9)5(6,7)8/h4H,2-3H2,1H3/t4-,9?/m0/s1 | CCN1CC1C(F)(F)F | 3.07652 | 1.05749 | 0.96119 | 1.3425 | 62.27 | -0.245 | 0.0832 | 0.3282 | 1,255.1754 | 0.131497 | -549.488022 | -549.479069 | -549.478125 | -549.522422 | 32.416 |
InChI=1S/C5H7F3O/c1-9-4-2-3(4)5(6,7)8/h3-4H,2H2,1H3/t3-,4+/m1/s1 | COC1CC1C(F)(F)F | 2.52793 | 1.32808 | 1.08756 | 2.3359 | 58.38 | -0.2587 | 0.0716 | 0.3303 | 1,117.6819 | 0.119537 | -569.368927 | -569.360199 | -569.359254 | -569.402914 | 31.574 |
InChI=1S/C4H7F3N2/c1-2-9-3(8)4(5,6)7/h2H2,1H3,(H2,8,9) | CCN=C(N)C(F)(F)F | 3.00803 | 0.96204 | 0.89288 | 3.5734 | 60.91 | -0.2483 | 0.0029 | 0.2512 | 1,335.8286 | 0.119556 | -565.576678 | -565.567106 | -565.566162 | -565.612357 | 34.004 |
InChI=1S/C4H6F3NO/c1-9-3-8-2-4(5,6)7/h3H,2H2,1H3 | COC=NCC(F)(F)F | 3.59983 | 0.82257 | 0.76612 | 1.898 | 58.56 | -0.2617 | 0.0105 | 0.2722 | 1,450.8316 | 0.106981 | -585.442899 | -585.43332 | -585.432376 | -585.47908 | 31.925 |
InChI=1S/C5H5F3O/c6-5(7,8)3-1-2-4-9/h9H,2,4H2 | OCCC#CC(F)(F)F | 4.49757 | 0.54031 | 0.53048 | 3.0914 | 59.65 | -0.2855 | 0.0107 | 0.2961 | 1,961.503 | 0.095373 | -568.152171 | -568.142633 | -568.141689 | -568.188901 | 32.002 |
InChI=1S/C6H7F3/c1-2-3-4-5-6(7,8)9/h2-3H2,1H3 | CCCC#CC(F)(F)F | 4.38421 | 0.54547 | 0.53555 | 3.4458 | 67.25 | -0.2876 | 0.0147 | 0.3023 | 2,040.4332 | 0.118828 | -532.232534 | -532.222773 | -532.221829 | -532.269551 | 33.291 |
InChI=1S/C5H5F3O/c1-9-4-2-3-5(6,7)8/h4H2,1H3 | COCC#CC(F)(F)F | 4.57655 | 0.55771 | 0.54841 | 3.6756 | 60.62 | -0.2744 | -0.0053 | 0.2691 | 1,947.0059 | 0.094812 | -568.136947 | -568.127426 | -568.126482 | -568.173885 | 31.497 |
InChI=1S/C4H5F3O2/c5-4(6,7)3(9)1-2-8/h8H,1-2H2 | OCCC(=O)C(F)(F)F | 3.19999 | 0.85416 | 0.77267 | 2.1764 | 51.5 | -0.2804 | -0.0526 | 0.2278 | 1,409.4624 | 0.094592 | -605.33148 | -605.321994 | -605.32105 | -605.368185 | 31.788 |
InChI=1S/C5H7F3O/c1-2-3-4(9)5(6,7)8/h2-3H2,1H3 | CCCC(=O)C(F)(F)F | 3.14115 | 0.85534 | 0.77373 | 2.5256 | 58.64 | -0.2759 | -0.0485 | 0.2274 | 1,477.76 | 0.118081 | -569.412293 | -569.402601 | -569.401657 | -569.44899 | 33.065 |
InChI=1S/C4H7F3N2/c1-2-9-3(8)4(5,6)7/h2H2,1H3,(H2,8,9) | CCNC(=N)C(F)(F)F | 3.02772 | 0.93173 | 0.82373 | 2.155 | 60.55 | -0.242 | 0.0066 | 0.2486 | 1,398.7837 | 0.120117 | -565.582085 | -565.572564 | -565.571619 | -565.617878 | 33.287 |
InChI=1S/C4H6F3NO/c1-2-9-3(8)4(5,6)7/h8H,2H2,1H3 | CCOC(=N)C(F)(F)F | 3.04792 | 0.97618 | 0.8589 | 1.4459 | 56.51 | -0.2865 | -0.005 | 0.2816 | 1,339.8949 | 0.10762 | -585.458242 | -585.449005 | -585.44806 | -585.493918 | 31.807 |
InChI=1S/C4H5F3O2/c1-2-9-3(8)4(5,6)7/h2H2,1H3 | CCOC(=O)C(F)(F)F | 3.08427 | 0.97492 | 0.86127 | 3.0158 | 52.4 | -0.2984 | -0.0229 | 0.2756 | 1,325.171 | 0.095178 | -605.356383 | -605.347152 | -605.346208 | -605.392521 | 30.99 |
InChI=1S/C4H6F3NO/c1-8-2-3(9)4(5,6)7/h8H,2H2,1H3 | CNCC(=O)C(F)(F)F | 3.06169 | 0.9478 | 0.89806 | 1.4034 | 54.89 | -0.2357 | -0.0542 | 0.1815 | 1,310.3462 | 0.10716 | -585.445146 | -585.435669 | -585.434725 | -585.481142 | 32.26 |
InChI=1S/C4H5F3O2/c1-9-2-3(8)4(5,6)7/h2H2,1H3 | COCC(=O)C(F)(F)F | 3.24425 | 0.89599 | 0.8096 | 3.2836 | 52.59 | -0.2795 | -0.0521 | 0.2273 | 1,380.368 | 0.094038 | -605.316836 | -605.307352 | -605.306408 | -605.354182 | 31.317 |
InChI=1S/C4H8F3NO/c5-4(6,7)3(8)1-2-9/h3,9H,1-2,8H2/t3-/m0/s1 | NC(CCO)C(F)(F)F | 2.9187 | 0.85617 | 0.77047 | 2.0845 | 57.57 | -0.2569 | 0.0765 | 0.3334 | 1,451.6946 | 0.131586 | -586.645786 | -586.635912 | -586.634968 | -586.68142 | 34.814 |
InChI=1S/C4H7F3O2/c5-4(6,7)3(9)1-2-8/h3,8-9H,1-2H2/t3-/m1/s1 | OCCC(O)C(F)(F)F | 3.0015 | 0.85643 | 0.77481 | 2.1123 | 54.19 | -0.2728 | 0.0677 | 0.3406 | 1,430.6486 | 0.118668 | -606.523381 | -606.51363 | -606.512686 | -606.559003 | 34.058 |
InChI=1S/C5H9F3O/c1-4(2-3-9)5(6,7)8/h4,9H,2-3H2,1H3/t4-/m0/s1 | CC(CCO)C(F)(F)F | 2.83241 | 0.85857 | 0.76666 | 3.1695 | 61.06 | -0.273 | 0.0714 | 0.3444 | 1,475.1082 | 0.142208 | -570.600103 | -570.590026 | -570.589082 | -570.636098 | 35.391 |
InChI=1S/C6H11F3/c1-3-4-5(2)6(7,8)9/h5H,3-4H2,1-2H3/t5-/m1/s1 | CCCC(C)C(F)(F)F | 2.791 | 0.85934 | 0.76811 | 2.1719 | 68.18 | -0.3266 | 0.0822 | 0.4088 | 1,542.7008 | 0.165678 | -534.680873 | -534.670593 | -534.669649 | -534.717001 | 36.659 |
InChI=1S/C5H10F3N/c1-2-3-4(9)5(6,7)8/h4H,2-3,9H2,1H3/t4-/m1/s1 | CCCC(N)C(F)(F)F | 2.87684 | 0.85625 | 0.77258 | 0.9789 | 64.74 | -0.2564 | 0.0791 | 0.3355 | 1,519.3915 | 0.155011 | -550.726104 | -550.716029 | -550.715084 | -550.761861 | 36.09 |
InChI=1S/C5H9F3O/c1-2-3-4(9)5(6,7)8/h4,9H,2-3H2,1H3/t4-/m1/s1 | CCCC(O)C(F)(F)F | 2.95651 | 0.8572 | 0.77653 | 1.8425 | 61.31 | -0.2889 | 0.0699 | 0.3588 | 1,498.1906 | 0.142131 | -570.60397 | -570.594014 | -570.59307 | -570.639694 | 35.336 |
InChI=1S/C5H10F3N/c1-3-9-4(2)5(6,7)8/h4,9H,3H2,1-2H3/t4-/m0/s1 | CCNC(C)C(F)(F)F | 2.74121 | 0.92007 | 0.81376 | 2.6174 | 65.35 | -0.2313 | 0.0783 | 0.3097 | 1,463.3392 | 0.154164 | -550.718005 | -550.707825 | -550.706881 | -550.754092 | 36.104 |
InChI=1S/C5H9F3O/c1-3-9-4(2)5(6,7)8/h4H,3H2,1-2H3/t4-/m0/s1 | CCOC(C)C(F)(F)F | 2.55111 | 1.05609 | 0.89859 | 1.9845 | 62.17 | -0.2676 | 0.0833 | 0.351 | 1,345.0493 | 0.14147 | -570.598584 | -570.588525 | -570.587581 | -570.634847 | 35.186 |
Subsets and Splits