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/C4H6F3NO/c1-2(3(8)9)4(5,6)7/h2H,1H3,(H2,8,9)/t2-/m0/s1 | CC(C(N)=O)C(F)(F)F | 2.38772 | 1.37935 | 1.08188 | 2.3447 | 54.39 | -0.2613 | 0.0141 | 0.2754 | 1,093.7121 | 0.107948 | -585.497917 | -585.488714 | -585.48777 | -585.532711 | 32.978 |
InChI=1S/C3H5F3N2O/c4-3(5,6)1(7)2(8)9/h1H,7H2,(H2,8,9)/t1-/m0/s1 | NC(C(N)=O)C(F)(F)F | 2.44667 | 1.38389 | 1.08298 | 2.8992 | 50.98 | -0.2536 | 0.0083 | 0.2619 | 1,070.7043 | 0.097201 | -601.540855 | -601.531843 | -601.530899 | -601.575291 | 32.416 |
InChI=1S/C3H4F3NO2/c4-3(5,6)1(8)2(7)9/h1,8H,(H2,7,9)/t1-/m1/s1 | NC(=O)C(O)C(F)(F)F | 2.47798 | 1.39677 | 1.10464 | 3.5575 | 47.67 | -0.2871 | -0.002 | 0.2851 | 1,043.2753 | 0.084834 | -621.423548 | -621.41499 | -621.414045 | -621.457319 | 30.981 |
InChI=1S/C6H5F3/c7-6(8,9)4-3-5-1-2-5/h5H,1-2H2 | FC(F)(F)C#CC1CC1 | 4.09552 | 0.66966 | 0.66523 | 3.6186 | 64.89 | -0.2682 | 0.0094 | 0.2776 | 1,656.7322 | 0.096521 | -531.009824 | -531.00121 | -531.000266 | -531.046691 | 30.032 |
InChI=1S/C5H4F3N/c6-5(7,8)2-1-4-3-9-4/h4,9H,3H2/t4-/m0/s1 | FC(F)(F)C#CC1CN1 | 4.16533 | 0.66957 | 0.66643 | 2.129 | 61.43 | -0.2623 | -0.0066 | 0.2556 | 1,622.8578 | 0.085375 | -547.046507 | -547.038069 | -547.037125 | -547.082306 | 29.018 |
InChI=1S/C5H3F3O/c6-5(7,8)2-1-4-3-9-4/h4H,3H2/t4-/m0/s1 | FC(F)(F)C#CC1CO1 | 4.26182 | 0.66111 | 0.65784 | 2.8353 | 57.25 | -0.2881 | -0.017 | 0.2711 | 1,616.7745 | 0.072394 | -566.923632 | -566.915271 | -566.914327 | -566.959878 | 28.286 |
InChI=1S/C6H3F3/c1-2-3-4-5-6(7,8)9/h1H,3H2 | FC(F)(F)C#CCC#C | 3.88577 | 0.65827 | 0.62707 | 2.7844 | 60.8 | -0.2811 | 0.0007 | 0.2818 | 1,671.0314 | 0.071325 | -529.780879 | -529.771918 | -529.770974 | -529.81719 | 30.659 |
InChI=1S/C5H2F3N/c6-5(7,8)3-1-2-4-9/h2H2 | FC(F)(F)C#CCC#N | 3.95553 | 0.65286 | 0.62394 | 3.3367 | 55.98 | -0.3169 | -0.0197 | 0.2972 | 1,644.3325 | 0.060998 | -545.884994 | -545.876386 | -545.875442 | -545.92205 | 28.61 |
InChI=1S/C5H3F3O/c6-5(7,8)3-1-2-4-9/h4H,2H2 | FC(F)(F)C#CCC=O | 4.29325 | 0.58718 | 0.57341 | 1.6169 | 57.06 | -0.2752 | -0.0486 | 0.2265 | 1,787.7239 | 0.070968 | -566.96225 | -566.953184 | -566.95224 | -567.000827 | 29.648 |
InChI=1S/C4H5F3N2/c5-4(6,7)3(8)9-1-2-9/h8H,1-2H2 | FC(F)(F)C(=N)N1CC1 | 2.80452 | 1.34133 | 1.11493 | 3.8917 | 57.15 | -0.2605 | -0.014 | 0.2465 | 1,064.9157 | 0.097165 | -564.339638 | -564.331407 | -564.330463 | -564.373802 | 29.312 |
InChI=1S/C5H5F3O/c6-5(7,8)4(9)3-1-2-3/h3H,1-2H2 | FC(F)(F)C(=O)C1CC1 | 3.07332 | 1.10147 | 1.02137 | 2.9478 | 56.05 | -0.2755 | -0.0499 | 0.2256 | 1,164.7346 | 0.096288 | -568.192926 | -568.184484 | -568.18354 | -568.227788 | 29.594 |
InChI=1S/C4H4F3NO/c5-4(6,7)3(9)2-1-8-2/h2,8H,1H2/t2-/m1/s1 | FC(F)(F)C(=O)C1CN1 | 3.11615 | 1.1143 | 1.02763 | 1.7103 | 52.86 | -0.2762 | -0.0646 | 0.2116 | 1,132.7919 | 0.085258 | -584.230234 | -584.222021 | -584.221077 | -584.264546 | 28.483 |
InChI=1S/C4H3F3O2/c5-4(6,7)3(8)2-1-9-2/h2H,1H2/t2-/m1/s1 | FC(F)(F)C(=O)C1CO1 | 3.14211 | 1.10364 | 1.0186 | 2.6747 | 48.85 | -0.2834 | -0.0713 | 0.2121 | 1,123.8456 | 0.072034 | -604.102619 | -604.094403 | -604.093459 | -604.137084 | 27.95 |
InChI=1S/C4H4F3NO/c5-4(6,7)3(9)8-1-2-8/h1-2H2 | FC(F)(F)C(=O)N1CC1 | 2.82052 | 1.33688 | 1.11152 | 3.6058 | 53.05 | -0.2736 | -0.0294 | 0.2442 | 1,053.5215 | 0.084862 | -584.237506 | -584.229275 | -584.22833 | -584.271656 | 28.559 |
InChI=1S/C5H3F3O/c1-2-3-4(9)5(6,7)8/h1H,3H2 | FC(F)(F)C(=O)CC#C | 3.54366 | 0.94809 | 0.86638 | 2.092 | 53.65 | -0.2767 | -0.0581 | 0.2186 | 1,259.0836 | 0.070443 | -566.962562 | -566.953594 | -566.95265 | -566.999291 | 30.528 |
InChI=1S/C3H4F3N3/c4-3(5,6)2(8)9-1-7/h1H,(H3,7,8,9) | FC(F)(F)C(=N)NC=N | 3.37631 | 1.03195 | 0.91776 | 4.7103 | 54.82 | -0.264 | -0.0317 | 0.2323 | 1,208.9061 | 0.086323 | -580.436024 | -580.42761 | -580.426666 | -580.470402 | 29.596 |
InChI=1S/C3H3F3N2O/c4-3(5,6)2(7)8-1-9/h1H,(H2,7,8,9) | FC(F)(F)C(=N)NC=O | 3.39179 | 1.03047 | 0.91793 | 3.681 | 50.27 | -0.2777 | -0.0503 | 0.2274 | 1,184.2433 | 0.073772 | -600.333714 | -600.325436 | -600.324492 | -600.368167 | 28.567 |
InChI=1S/C3H3F3N2O/c4-3(5,6)2(9)8-1-7/h1H,(H2,7,8,9) | FC(F)(F)C(=O)NC=N | 3.41193 | 1.01148 | 0.90397 | 4.8081 | 51.68 | -0.2664 | -0.0457 | 0.2206 | 1,213.599 | 0.073483 | -600.325882 | -600.317352 | -600.316408 | -600.361304 | 28.929 |
InChI=1S/C3H2F3NO2/c4-3(5,6)2(9)7-1-8/h1H,(H,7,8,9) | FC(F)(F)C(=O)NC=O | 3.43566 | 1.0071 | 0.9022 | 4.4279 | 46.99 | -0.2781 | -0.065 | 0.2131 | 1,190.3922 | 0.060936 | -620.223531 | -620.215144 | -620.2142 | -620.260025 | 27.935 |
InChI=1S/C3H2F3NO2/c4-3(5,6)2(8)9-1-7/h1,7H | FC(F)(F)C(=O)OC=N | 3.3057 | 1.01797 | 0.9022 | 2.0382 | 47.84 | -0.3013 | -0.0591 | 0.2421 | 1,205.8748 | 0.060502 | -620.20185 | -620.193432 | -620.192488 | -620.236832 | 27.904 |
InChI=1S/C6H3F3/c1-3-5(4-2)6(7,8)9/h1-2,5H | FC(F)(F)C(C#C)C#C | 1.90491 | 1.68203 | 1.07906 | 1.5928 | 58.12 | -0.2818 | 0.0139 | 0.2958 | 1,065.1404 | 0.070739 | -529.77959 | -529.770838 | -529.769894 | -529.813546 | 31.298 |
InChI=1S/C5H2F3N/c1-2-4(3-9)5(6,7)8/h1,4H/t4-/m0/s1 | FC(F)(F)C(C#C)C#N | 1.92718 | 1.68271 | 1.08562 | 3.3155 | 53.51 | -0.3074 | -0.0099 | 0.2975 | 1,040.3153 | 0.060303 | -545.88235 | -545.87393 | -545.872986 | -545.916187 | 29.295 |
InChI=1S/C6H7F3/c1-4-5(2,3)6(7,8)9/h1H,2-3H3 | CC(C)(C#C)C(F)(F)F | 2.11585 | 1.472 | 1.31806 | 1.896 | 62.91 | -0.276 | 0.0396 | 0.3156 | 1,049.5536 | 0.117463 | -532.235587 | -532.22603 | -532.225086 | -532.269669 | 35.184 |
InChI=1S/C5H6F3N/c1-4(2,3-9)5(6,7)8/h1-2H3 | CC(C)(C#N)C(F)(F)F | 2.12678 | 1.48 | 1.33064 | 3.6785 | 58.05 | -0.3354 | 0.0183 | 0.3537 | 1,024.4086 | 0.107169 | -548.34115 | -548.331941 | -548.330997 | -548.375061 | 33.145 |
InChI=1S/C5H6F3N/c1-3-4(2,9)5(6,7)8/h1H,9H2,2H3/t4-/m1/s1 | CC(N)(C#C)C(F)(F)F | 2.13361 | 1.49099 | 1.32316 | 0.7309 | 59.36 | -0.2631 | 0.0338 | 0.2968 | 1,025.3455 | 0.106606 | -548.278834 | -548.26945 | -548.268506 | -548.312684 | 34.673 |
InChI=1S/C4H5F3N2/c1-3(9,2-8)4(5,6)7/h9H2,1H3/t3-/m1/s1 | CC(N)(C#N)C(F)(F)F | 2.14492 | 1.49948 | 1.33476 | 3.6603 | 54.57 | -0.2853 | 0.0131 | 0.2984 | 1,000.7669 | 0.096161 | -564.383309 | -564.374228 | -564.373283 | -564.417051 | 32.738 |
InChI=1S/C5H5F3O/c1-3-4(2,9)5(6,7)8/h1,9H,2H3/t4-/m1/s1 | CC(O)(C#C)C(F)(F)F | 2.16058 | 1.49872 | 1.32461 | 1.5467 | 56.01 | -0.2846 | 0.021 | 0.3056 | 1,007.9551 | 0.093747 | -568.158808 | -568.149535 | -568.148591 | -568.192655 | 33.893 |
InChI=1S/C4H4F3NO/c1-3(9,2-8)4(5,6)7/h9H,1H3/t3-/m1/s1 | CC(O)(C#N)C(F)(F)F | 2.1732 | 1.5068 | 1.33666 | 2.384 | 51.35 | -0.3256 | 0.0001 | 0.3257 | 983.3466 | 0.083269 | -584.26219 | -584.253246 | -584.252302 | -584.295917 | 31.915 |
InChI=1S/C5H7F3O/c1-4(2,3-9)5(6,7)8/h3H,1-2H3 | CC(C)(C=O)C(F)(F)F | 2.25793 | 1.34556 | 1.27195 | 1.9063 | 57.72 | -0.2667 | -0.0387 | 0.2281 | 1,062.5634 | 0.117322 | -569.414895 | -569.40527 | -569.404326 | -569.449643 | 34.123 |
InChI=1S/C4H5F3O2/c1-3(9,2-8)4(5,6)7/h2,9H,1H3/t3-/m1/s1 | CC(O)(C=O)C(F)(F)F | 2.00538 | 1.64209 | 1.37032 | 2.0773 | 51.19 | -0.2662 | -0.047 | 0.2192 | 979.3857 | 0.093595 | -605.33609 | -605.326812 | -605.325868 | -605.370508 | 32.773 |
InChI=1S/C5H3F3O/c1-2-4(3-9)5(6,7)8/h1,3-4H/t4-/m1/s1 | FC(F)(F)C(C=O)C#C | 1.8746 | 1.60222 | 1.04685 | 1.9175 | 54.16 | -0.2724 | -0.0537 | 0.2187 | 1,082.4517 | 0.070584 | -566.960683 | -566.951857 | -566.950913 | -566.995406 | 30.315 |
InChI=1S/C6H9F3/c1-5(3-2-4-5)6(7,8)9/h2-4H2,1H3 | CC1(CCC1)C(F)(F)F | 2.31472 | 1.49384 | 1.31955 | 2.0555 | 63.95 | -0.3091 | 0.0864 | 0.3955 | 1,047.5317 | 0.143466 | -533.462717 | -533.453927 | -533.452983 | -533.496321 | 33.007 |
InChI=1S/C5H8F3N/c1-4(2-3-9-4)5(6,7)8/h9H,2-3H2,1H3/t4-/m0/s1 | CC1(CCN1)C(F)(F)F | 2.51229 | 1.39356 | 1.28315 | 2.9586 | 60.49 | -0.2376 | 0.0687 | 0.3063 | 1,049.2507 | 0.132287 | -549.50267 | -549.494013 | -549.493069 | -549.536271 | 32.23 |
InChI=1S/C5H7F3O/c1-4(2-3-9-4)5(6,7)8/h2-3H2,1H3/t4-/m0/s1 | CC1(CCO1)C(F)(F)F | 2.4172 | 1.50931 | 1.34592 | 2.5651 | 57.05 | -0.2645 | 0.07 | 0.3345 | 1,002.311 | 0.119634 | -569.385011 | -569.376456 | -569.375511 | -569.41854 | 31.322 |
InChI=1S/C5H7F3O/c1-4(2-9-3-4)5(6,7)8/h2-3H2,1H3 | CC1(COC1)C(F)(F)F | 2.45449 | 1.42409 | 1.28199 | 1.7726 | 56.9 | -0.26 | 0.067 | 0.3269 | 1,024.9635 | 0.119823 | -569.378912 | -569.370301 | -569.369357 | -569.412946 | 31.055 |
InChI=1S/C5H8F3N/c6-5(7,8)4(9)2-1-3-4/h1-3,9H2 | NC1(CCC1)C(F)(F)F | 2.35049 | 1.495 | 1.32891 | 0.9147 | 60.48 | -0.254 | 0.0832 | 0.3373 | 1,023.8191 | 0.132713 | -549.508537 | -549.499895 | -549.49895 | -549.54192 | 32.519 |
InChI=1S/C4H6F3NO/c5-4(6,7)3(8)1-9-2-3/h1-2,8H2 | NC1(COC1)C(F)(F)F | 2.48044 | 1.43496 | 1.29546 | 1.6858 | 53.5 | -0.2601 | 0.0573 | 0.3174 | 999.9274 | 0.108954 | -585.423114 | -585.414646 | -585.413702 | -585.456786 | 30.629 |
InChI=1S/C5H7F3O/c6-5(7,8)4(9)2-1-3-4/h9H,1-3H2 | OC1(CCC1)C(F)(F)F | 2.38619 | 1.49922 | 1.33617 | 1.5211 | 57.11 | -0.2791 | 0.0736 | 0.3527 | 1,004.8532 | 0.119965 | -569.38826 | -569.379853 | -569.378909 | -569.421446 | 31.683 |
InChI=1S/C4H6F3NO/c5-4(6,7)3(9)1-8-2-3/h8-9H,1-2H2 | OC1(CNC1)C(F)(F)F | 2.55809 | 1.39035 | 1.28559 | 1.3164 | 53.63 | -0.2335 | 0.0694 | 0.3029 | 1,009.6161 | 0.108673 | -585.422345 | -585.413909 | -585.412965 | -585.456035 | 30.867 |
InChI=1S/C4H5F3O2/c5-4(6,7)3(8)1-9-2-3/h8H,1-2H2 | OC1(COC1)C(F)(F)F | 2.51281 | 1.44442 | 1.30557 | 1.3877 | 50.21 | -0.2649 | 0.0532 | 0.3181 | 980.0518 | 0.096093 | -605.302002 | -605.293743 | -605.292799 | -605.335449 | 29.846 |
InChI=1S/C6H5F3/c1-2-5(3-4-5)6(7,8)9/h1H,3-4H2 | FC(F)(F)C1(CC1)C#C | 2.20258 | 1.60692 | 1.2159 | 2.1196 | 60.6 | -0.2622 | 0.033 | 0.2951 | 1,019.3571 | 0.095645 | -531.013604 | -531.005232 | -531.004287 | -531.046915 | 31.146 |
InChI=1S/C5H4F3N/c6-5(7,8)4(3-9)1-2-4/h1-2H2 | FC(F)(F)C1(CC1)C#N | 2.22028 | 1.61028 | 1.22305 | 3.9496 | 55.59 | -0.3131 | 0.0108 | 0.3239 | 995.2938 | 0.085367 | -547.118268 | -547.110242 | -547.109298 | -547.151491 | 29.016 |
InChI=1S/C5H4F3N/c1-2-4(3-9-4)5(6,7)8/h1,9H,3H2/t4-/m1/s1 | FC(F)(F)C1(CN1)C#C | 2.21947 | 1.62935 | 1.22351 | 1.2166 | 57.2 | -0.2679 | 0.0203 | 0.2882 | 996.4579 | 0.08435 | -547.049057 | -547.040852 | -547.039908 | -547.082289 | 30.143 |
InChI=1S/C4H3F3N2/c5-4(6,7)3(1-8)2-9-3/h9H,2H2/t3-/m1/s1 | FC(F)(F)C1(CN1)C#N | 2.23575 | 1.63372 | 1.23085 | 4.0889 | 52.23 | -0.3013 | -0.003 | 0.2982 | 972.729 | 0.073959 | -563.151835 | -563.143956 | -563.143012 | -563.184966 | 28.118 |
InChI=1S/C5H3F3O/c1-2-4(3-9-4)5(6,7)8/h1H,3H2/t4-/m1/s1 | FC(F)(F)C1(CO1)C#C | 2.25051 | 1.63122 | 1.22646 | 2.282 | 53.58 | -0.2836 | 0.0021 | 0.2857 | 981.0669 | 0.071388 | -566.927362 | -566.9192 | -566.918256 | -566.960722 | 29.444 |
InChI=1S/C4H2F3NO/c5-4(6,7)3(1-8)2-9-3/h2H2/t3-/m1/s1 | FC(F)(F)C1(CO1)C#N | 2.27023 | 1.63268 | 1.23326 | 3.3068 | 48.75 | -0.3271 | -0.0229 | 0.3042 | 958.0008 | 0.060978 | -583.027878 | -583.020046 | -583.019101 | -583.061078 | 27.456 |
InChI=1S/C5H5F3O/c6-5(7,8)4(3-9)1-2-4/h3H,1-2H2 | FC(F)(F)C1(CC1)C=O | 2.01035 | 1.80802 | 1.25509 | 3.9558 | 55.57 | -0.2679 | -0.034 | 0.234 | 989.3206 | 0.095813 | -568.194009 | -568.185752 | -568.184808 | -568.227324 | 29.849 |
InChI=1S/C4H4F3NO/c5-4(6,7)3(2-9)1-8-3/h2,8H,1H2/t3-/m0/s1 | FC(F)(F)C1(CN1)C=O | 2.03542 | 1.81761 | 1.26015 | 3.203 | 51.87 | -0.2697 | -0.0434 | 0.2263 | 967.9915 | 0.084471 | -584.230113 | -584.221957 | -584.221013 | -584.263451 | 28.997 |
InChI=1S/C4H3F3O2/c5-4(6,7)3(1-8)2-9-3/h1H,2H2/t3-/m1/s1 | FC(F)(F)C1(CO1)C=O | 2.06041 | 1.81224 | 1.25931 | 3.1494 | 48.52 | -0.2801 | -0.058 | 0.2221 | 954.6783 | 0.071462 | -604.106352 | -604.098248 | -604.097304 | -604.139768 | 28.318 |
InChI=1S/C6H7F3/c7-6(8,9)5-1-4(2-5)3-5/h4H,1-3H2/t4-,5- | FC(F)(F)C12CC(C1)C2 | 2.96012 | 1.28939 | 1.28926 | 2.2785 | 61.51 | -0.3151 | 0.0958 | 0.4109 | 1,029.557 | 0.121904 | -532.213625 | -532.206178 | -532.205234 | -532.246369 | 28.465 |
InChI=1S/C5H6F3N/c6-5(7,8)4-1-3(2-4)9-4/h3,9H,1-2H2/t3-,4+ | FC(F)(F)C12CC(C1)N2 | 2.98997 | 1.31341 | 1.31009 | 2.633 | 58.11 | -0.2539 | 0.0798 | 0.3337 | 1,001.8131 | 0.110311 | -548.244591 | -548.237223 | -548.236279 | -548.277304 | 27.828 |
InChI=1S/C5H5F3O/c6-5(7,8)4-1-3(2-4)9-4/h3H,1-2H2/t3-,4+ | FC(F)(F)C12CC(C1)O2 | 3.01706 | 1.33289 | 1.32606 | 2.9179 | 54.46 | -0.2575 | 0.0676 | 0.325 | 979.6806 | 0.097007 | -568.120229 | -568.112866 | -568.111922 | -568.152935 | 27.539 |
InChI=1S/C5H6F3N/c6-5(7,8)4-1-9(2-4)3-4/h1-3H2 | FC(F)(F)C12CN(C1)C2 | 3.04238 | 1.26772 | 1.26768 | 0.4317 | 57.71 | -0.2479 | 0.0751 | 0.323 | 1,019.473 | 0.110332 | -548.234361 | -548.227003 | -548.226058 | -548.267145 | 27.648 |
InChI=1S/C6H7F3/c7-6(8,9)5-2-1-4(5)3-5/h4H,1-3H2/t4-,5-/m1/s1 | FC(F)(F)C12CC1CC2 | 2.89027 | 1.33283 | 1.21101 | 2.238 | 61.08 | -0.277 | 0.0826 | 0.3596 | 1,049.7104 | 0.121393 | -532.236101 | -532.228337 | -532.227393 | -532.268938 | 29.423 |
InChI=1S/C5H6F3N/c6-5(7,8)4-1-3(4)2-9-4/h3,9H,1-2H2/t3-,4-/m0/s1 | FC(F)(F)C12CC1CN2 | 2.92062 | 1.36205 | 1.23558 | 2.9674 | 57.72 | -0.2414 | 0.0673 | 0.3087 | 1,019.0574 | 0.110008 | -548.270856 | -548.263248 | -548.262303 | -548.303581 | 28.662 |
InChI=1S/C5H5F3O/c6-5(7,8)4-1-3(4)2-9-4/h3H,1-2H2/t3-,4-/m0/s1 | FC(F)(F)C12CC1CO2 | 2.92438 | 1.3961 | 1.2621 | 2.8906 | 54.18 | -0.2582 | 0.0538 | 0.3121 | 990.2457 | 0.097108 | -568.145386 | -568.137864 | -568.13692 | -568.17805 | 27.925 |
InChI=1S/C5H5F3O/c6-5(7,8)4-1-3(4)9-2-4/h3H,1-2H2/t3-,4+/m1/s1 | FC(F)(F)C12CC1OC2 | 2.99836 | 1.3216 | 1.19859 | 0.9748 | 53.94 | -0.2564 | 0.0578 | 0.3141 | 1,012.8121 | 0.097212 | -568.146504 | -568.138997 | -568.138052 | -568.179244 | 27.855 |
InChI=1S/C5H6F3N/c6-5(7,8)4-2-1-3(4)9-4/h3,9H,1-2H2/t3-,4+/m1/s1 | FC(F)(F)C12CCC1N2 | 2.96551 | 1.33004 | 1.21393 | 3.1846 | 57.64 | -0.274 | 0.0715 | 0.3454 | 1,032.3057 | 0.10993 | -548.275774 | -548.268136 | -548.267191 | -548.308613 | 28.567 |
InChI=1S/C5H5F3O/c6-5(7,8)4-2-1-3(4)9-4/h3H,1-2H2/t3-,4+/m1/s1 | FC(F)(F)C12CCC1O2 | 3.02883 | 1.3298 | 1.21741 | 2.6815 | 54.18 | -0.2771 | 0.0605 | 0.3377 | 1,016.494 | 0.096876 | -568.153827 | -568.146243 | -568.145299 | -568.18659 | 28.069 |
InChI=1S/C5H6F3N/c6-5(7,8)4-1-2-9(4)3-4/h1-3H2/t4-,9?/m0/s1 | FC(F)(F)C12CN1CC2 | 2.94159 | 1.36977 | 1.24228 | 2.7808 | 57.43 | -0.2548 | 0.0644 | 0.3192 | 1,014.9355 | 0.10974 | -548.270266 | -548.262657 | -548.261713 | -548.302986 | 28.516 |
InChI=1S/C6H7F3/c7-6(8,9)5-3-1-2-4-5/h3H,1-2,4H2 | FC(F)(F)C1=CCCC1 | 3.17767 | 1.11678 | 0.98679 | 2.5771 | 63.24 | -0.2604 | -0.003 | 0.2575 | 1,197.327 | 0.121771 | -532.279993 | -532.271929 | -532.270984 | -532.313612 | 29.514 |
InChI=1S/C5H5F3O/c6-5(7,8)4-1-2-9-3-4/h1H,2-3H2 | FC(F)(F)C1=CCOC1 | 3.31671 | 1.11718 | 0.99126 | 1.5644 | 56.62 | -0.2511 | -0.016 | 0.2351 | 1,148.0629 | 0.097447 | -568.1934 | -568.185471 | -568.184527 | -568.227167 | 27.928 |
InChI=1S/C4H5F3N2/c5-4(6,7)3-8-1-2-9-3/h1-2H2,(H,8,9) | FC(F)(F)C1=NCCN1 | 3.30751 | 1.18528 | 1.04669 | 3.4817 | 55.75 | -0.2384 | -0.0034 | 0.235 | 1,114.8308 | 0.099164 | -564.381446 | -564.373672 | -564.372728 | -564.414867 | 27.939 |
InChI=1S/C4H4F3NO/c5-4(6,7)3-8-1-2-9-3/h1-2H2 | FC(F)(F)C1=NCCO1 | 3.34645 | 1.20606 | 1.06423 | 3.3191 | 52.08 | -0.2695 | -0.0104 | 0.2591 | 1,088.5512 | 0.086567 | -584.258742 | -584.25101 | -584.250065 | -584.292492 | 26.817 |
InChI=1S/C6H7F3/c7-6(8,9)5-3-1-4(5)2-3/h3-5H,1-2H2/t3-,4+,5- | FC(F)(F)C1C2CC1C2 | 3.22136 | 1.20975 | 1.18581 | 2.2018 | 61.71 | -0.3172 | 0.0977 | 0.415 | 1,073.1103 | 0.122316 | -532.206334 | -532.199033 | -532.198088 | -532.239891 | 27.941 |
InChI=1S/C5H5F3O/c6-5(7,8)4-2-1-3(4)9-2/h2-4H,1H2/t2-,3+,4+ | FC(F)(F)C1C2CC1O2 | 3.30226 | 1.19502 | 1.16855 | 0.8922 | 54.32 | -0.2567 | 0.0771 | 0.3338 | 1,042.6401 | 0.097494 | -568.11558 | -568.108384 | -568.10744 | -568.148627 | 26.989 |
InChI=1S/C5H6F3N/c6-5(7,8)4-3-1-9(4)2-3/h3-4H,1-2H2/t4-/m1/s1 | FC(F)(F)C1C2CN1C2 | 3.28484 | 1.24132 | 1.22131 | 2.6904 | 58.31 | -0.2474 | 0.0655 | 0.3129 | 1,035.4814 | 0.110619 | -548.226589 | -548.219411 | -548.218467 | -548.259722 | 27.171 |
InChI=1S/C6H7F3/c7-6(8,9)5-3-1-2-4(3)5/h3-5H,1-2H2/t3-,4+,5- | FC(F)(F)C1C2CCC12 | 3.02982 | 1.26236 | 1.26073 | 2.3635 | 60.95 | -0.2725 | 0.079 | 0.3515 | 1,044.2491 | 0.121892 | -532.229037 | -532.221451 | -532.220506 | -532.262126 | 28.871 |
InChI=1S/C5H6F3N/c6-5(7,8)4-3-1-2-9(3)4/h3-4H,1-2H2/t3-,4-,9?/m1/s1 | FC(F)(F)C1C2CCN12 | 3.07281 | 1.29859 | 1.29667 | 1.9221 | 57.44 | -0.249 | 0.0721 | 0.3211 | 1,007.0156 | 0.110184 | -548.261969 | -548.254548 | -548.253604 | -548.294661 | 28.035 |
InChI=1S/C5H5F3O/c6-5(7,8)3-2-1-9-4(2)3/h2-4H,1H2/t2-,3+,4-/m1/s1 | FC(F)(F)C1C2COC12 | 3.16163 | 1.27514 | 1.26851 | 2.9685 | 53.96 | -0.2532 | 0.065 | 0.3182 | 1,000.7507 | 0.097635 | -568.140969 | -568.133631 | -568.132687 | -568.173808 | 27.295 |
InChI=1S/C4H4F3NO/c5-4(6,7)2-1-3(8)9-2/h2,8H,1H2/t2-/m1/s1 | FC(F)(F)C1CC(=N)O1 | 3.59446 | 1.10203 | 1.04003 | 1.7917 | 52.62 | -0.2835 | 0.011 | 0.2945 | 1,105.9594 | 0.085631 | -584.250976 | -584.24328 | -584.242336 | -584.284186 | 27.771 |
InChI=1S/C5H5F3O/c6-5(7,8)3-1-4(9)2-3/h3H,1-2H2 | FC(F)(F)C1CC(=O)C1 | 3.66828 | 0.99677 | 0.93266 | 1.3663 | 54.95 | -0.258 | -0.0334 | 0.2246 | 1,192.8636 | 0.09614 | -568.207895 | -568.199857 | -568.198913 | -568.241651 | 29.137 |
InChI=1S/C4H3F3O2/c5-4(6,7)2-1-3(8)9-2/h2H,1H2/t2-/m1/s1 | FC(F)(F)C1CC(=O)O1 | 3.62176 | 1.10155 | 1.04098 | 3.2185 | 47.76 | -0.2966 | -0.0088 | 0.2878 | 1,082.7559 | 0.073616 | -604.154856 | -604.147335 | -604.146391 | -604.187936 | 26.746 |
InChI=1S/C6H9F3/c1-5(2)3-4(5)6(7,8)9/h4H,3H2,1-2H3/t4-/m1/s1 | CC1(C)CC1C(F)(F)F | 2.71755 | 1.1406 | 1.0884 | 2.2714 | 65.03 | -0.2858 | 0.0788 | 0.3646 | 1,193.3505 | 0.142676 | -533.461126 | -533.451949 | -533.451005 | -533.495207 | 34.263 |
InChI=1S/C5H7F3O/c1-4(9)2-3(4)5(6,7)8/h3,9H,2H2,1H3/t3-,4-/m1/s1 | CC1(O)CC1C(F)(F)F | 2.78366 | 1.13457 | 1.0784 | 1.4337 | 57.99 | -0.2677 | 0.0698 | 0.3374 | 1,149.7184 | 0.118826 | -569.385648 | -569.376734 | -569.37579 | -569.419588 | 33.151 |
InChI=1S/C5H8F3N/c1-4(2)3(9-4)5(6,7)8/h3,9H,1-2H3/t3-/m1/s1 | CC1(C)NC1C(F)(F)F | 2.78747 | 1.13152 | 1.07386 | 3.1101 | 61.75 | -0.2633 | 0.0619 | 0.3252 | 1,186.0262 | 0.131017 | -549.501933 | -549.492766 | -549.491821 | -549.536419 | 33.554 |
InChI=1S/C5H7F3O/c1-4(2)3(9-4)5(6,7)8/h3H,1-2H3/t3-/m1/s1 | CC1(C)OC1C(F)(F)F | 2.85468 | 1.13894 | 1.07551 | 2.5329 | 58.09 | -0.2838 | 0.0704 | 0.3543 | 1,167.3181 | 0.118042 | -569.384296 | -569.375126 | -569.374181 | -569.418893 | 32.968 |
InChI=1S/C6H5F3/c1-2-4-3-5(4)6(7,8)9/h1,4-5H,3H2/t4-,5+/m1/s1 | FC(F)(F)C1CC1C#C | 2.64978 | 1.33662 | 1.11255 | 2.1746 | 60.69 | -0.2579 | 0.0365 | 0.2945 | 1,071.629 | 0.096032 | -531.012624 | -531.004302 | -531.003358 | -531.046172 | 30.646 |
InChI=1S/C5H4F3N/c6-5(7,8)4-1-3(4)2-9/h3-4H,1H2/t3-,4-/m0/s1 | FC(F)(F)C1CC1C#N | 2.69098 | 1.34026 | 1.12165 | 4.7764 | 55.65 | -0.3098 | 0.0144 | 0.3243 | 1,044.2809 | 0.085786 | -547.118369 | -547.110424 | -547.109479 | -547.151731 | 28.515 |
InChI=1S/C5H4F3N/c1-2-3-4(9-3)5(6,7)8/h1,3-4,9H/t3-,4-/m0/s1 | FC(F)(F)C1NC1C#C | 2.73481 | 1.30578 | 1.09749 | 2.9159 | 57.46 | -0.2662 | 0.0209 | 0.2871 | 1,066.6274 | 0.084554 | -547.04728 | -547.039078 | -547.038134 | -547.080918 | 29.754 |
InChI=1S/C4H3F3N2/c5-4(6,7)3-2(1-8)9-3/h2-3,9H/t2-,3-/m0/s1 | FC(F)(F)C1NC1C#N | 2.77757 | 1.30724 | 1.10487 | 5.3337 | 52.45 | -0.3049 | -0.0026 | 0.3023 | 1,040.1933 | 0.07417 | -563.151191 | -563.143337 | -563.142393 | -563.184651 | 27.736 |
InChI=1S/C5H3F3O/c1-2-3-4(9-3)5(6,7)8/h1,3-4H/t3-,4-/m0/s1 | FC(F)(F)C1OC1C#C | 2.78702 | 1.31104 | 1.10859 | 2.1137 | 53.77 | -0.2799 | 0.0013 | 0.2812 | 1,045.1736 | 0.071659 | -566.926327 | -566.918191 | -566.917247 | -566.96002 | 29.014 |
InChI=1S/C4H2F3NO/c5-4(6,7)3-2(1-8)9-3/h2-3H/t2-,3-/m0/s1 | FC(F)(F)C1OC1C#N | 2.82439 | 1.31608 | 1.11713 | 3.8311 | 48.88 | -0.3268 | -0.0245 | 0.3024 | 1,018.2698 | 0.061261 | -583.02772 | -583.019936 | -583.018992 | -583.061179 | 27.017 |
InChI=1S/C5H5F3O/c6-5(7,8)4-1-3(4)2-9/h2-4H,1H2/t3-,4-/m0/s1 | FC(F)(F)C1CC1C=O | 2.85527 | 1.14139 | 0.99696 | 3.1171 | 56.03 | -0.2585 | -0.0308 | 0.2277 | 1,149.0677 | 0.096235 | -568.192541 | -568.184273 | -568.183328 | -568.226577 | 29.49 |
InChI=1S/C4H4F3NO/c5-4(6,7)3-1-8(3)2-9/h2-3H,1H2/t3-,8?/m1/s1 | FC(F)(F)C1CN1C=O | 3.03566 | 1.20299 | 1.08621 | 2.8786 | 52.84 | -0.2685 | -0.0089 | 0.2596 | 1,070.377 | 0.084828 | -584.240896 | -584.232822 | -584.231878 | -584.274579 | 28.299 |
InChI=1S/C4H4F3NO/c5-4(6,7)3-2(1-9)8-3/h1-3,8H/t2-,3-/m0/s1 | FC(F)(F)C1NC1C=O | 2.88582 | 1.1413 | 0.99881 | 3.3592 | 52.48 | -0.2631 | -0.0409 | 0.2222 | 1,134.1197 | 0.084687 | -584.228318 | -584.220141 | -584.219197 | -584.262559 | 28.668 |
InChI=1S/C4H3F3O2/c5-4(6,7)3-2(1-8)9-3/h1-3H/t2-,3-/m0/s1 | FC(F)(F)C1OC1C=O | 2.92482 | 1.15363 | 1.01237 | 1.7436 | 48.92 | -0.2753 | -0.056 | 0.2193 | 1,109.5877 | 0.07175 | -604.105392 | -604.097287 | -604.096343 | -604.139682 | 27.946 |
InChI=1S/C6H7F3/c7-6(8,9)5-2-3-1-4(3)5/h3-5H,1-2H2/t3-,4-,5+/m1/s1 | FC(F)(F)C1CC2CC12 | 3.09058 | 1.27564 | 1.1766 | 2.3374 | 60.6 | -0.2694 | 0.0811 | 0.3505 | 1,059.8482 | 0.121755 | -532.233119 | -532.225516 | -532.224572 | -532.265821 | 29.013 |
InChI=1S/C5H6F3N/c6-5(7,8)4-1-3-2-9(3)4/h3-4H,1-2H2/t3-,4+,9?/m0/s1 | FC(F)(F)C1CC2CN12 | 3.10631 | 1.32559 | 1.21482 | 2.4037 | 57.17 | -0.2489 | 0.0704 | 0.3193 | 1,018.9334 | 0.110022 | -548.266737 | -548.259253 | -548.258309 | -548.299359 | 28.186 |
InChI=1S/C5H6F3N/c6-5(7,8)2-1-3-4(2)9-3/h2-4,9H,1H2/t2-,3+,4-/m0/s1 | FC(F)(F)C1CC2NC12 | 3.14058 | 1.28478 | 1.1849 | 3.5916 | 57.46 | -0.2395 | 0.0703 | 0.3098 | 1,037.1388 | 0.110072 | -548.268828 | -548.261311 | -548.260366 | -548.301583 | 28.305 |
InChI=1S/C5H5F3O/c6-5(7,8)2-1-3-4(2)9-3/h2-4H,1H2/t2-,3+,4-/m0/s1 | FC(F)(F)C1CC2OC12 | 3.18312 | 1.30081 | 1.19958 | 3.2328 | 53.68 | -0.2685 | 0.0721 | 0.3406 | 1,010.5703 | 0.097218 | -568.152556 | -568.145132 | -568.144188 | -568.185267 | 27.55 |
InChI=1S/C5H6F3N/c6-5(7,8)4-2-1-3(2)9-4/h2-4,9H,1H2/t2-,3+,4+/m1/s1 | FC(F)(F)C1NC2CC12 | 3.15897 | 1.28638 | 1.19108 | 3.1495 | 57.18 | -0.2299 | 0.0655 | 0.2954 | 1,035.7587 | 0.110092 | -548.264527 | -548.257033 | -548.256088 | -548.297112 | 28.484 |
InChI=1S/C5H5F3O/c6-5(7,8)4-2-1-3(2)9-4/h2-4H,1H2/t2-,3+,4+/m1/s1 | FC(F)(F)C1OC2CC12 | 3.19785 | 1.31203 | 1.22072 | 2.8374 | 53.72 | -0.2575 | 0.0599 | 0.3174 | 1,005.8506 | 0.097325 | -568.144315 | -568.13695 | -568.136006 | -568.176858 | 27.573 |
InChI=1S/C6H7F3/c7-6(8,9)5-3-1-2-4-5/h1-2,5H,3-4H2 | FC(F)(F)C1CC=CC1 | 3.15236 | 1.20586 | 1.05701 | 2.0562 | 61.94 | -0.2497 | 0.0175 | 0.2672 | 1,120.0731 | 0.122088 | -532.279682 | -532.271862 | -532.270918 | -532.312827 | 29.179 |
InChI=1S/C4H5F3N2/c5-4(6,7)3-1-8-2-9-3/h2-3H,1H2,(H,8,9)/t3-/m1/s1 | FC(F)(F)C1CN=CN1 | 3.12736 | 1.33763 | 1.19741 | 2.07 | 54.35 | -0.2366 | 0.0178 | 0.2545 | 1,002.0625 | 0.099302 | -564.386829 | -564.379243 | -564.378299 | -564.419737 | 27.677 |
InChI=1S/C4H4F3NO/c5-4(6,7)3-1-8-2-9-3/h2-3H,1H2/t3-/m1/s1 | FC(F)(F)C1CN=CO1 | 3.22268 | 1.32874 | 1.18164 | 1.3713 | 50.66 | -0.2696 | 0.0063 | 0.2758 | 993.9573 | 0.086924 | -584.264994 | -584.25759 | -584.256645 | -584.297893 | 26.406 |
InChI=1S/C5H5F3O/c6-5(7,8)3-1-2-4(3)9/h3H,1-2H2/t3-/m0/s1 | FC(F)(F)C1CCC1=O | 2.63512 | 1.36802 | 1.09816 | 3.4428 | 54.91 | -0.2615 | -0.0394 | 0.2221 | 1,064.969 | 0.096257 | -568.20462 | -568.19647 | -568.195526 | -568.238687 | 29.023 |
InChI=1S/C4H4F3NO/c5-4(6,7)2-1-8-3(2)9/h2H,1H2,(H,8,9)/t2-/m0/s1 | FC(F)(F)C1CNC1=O | 2.70565 | 1.38592 | 1.12056 | 4.1575 | 51.78 | -0.2689 | 0.0162 | 0.2851 | 1,027.9816 | 0.085944 | -584.273932 | -584.265984 | -584.26504 | -584.30743 | 28.133 |
InChI=1S/C4H4F3NO/c5-4(6,7)2-1-9-3(2)8/h2,8H,1H2/t2-/m0/s1 | FC(F)(F)C1COC1=N | 2.74339 | 1.37922 | 1.12363 | 2.671 | 52.23 | -0.2808 | 0.0072 | 0.288 | 1,028.1201 | 0.085932 | -584.248475 | -584.240748 | -584.239804 | -584.281725 | 27.598 |
InChI=1S/C4H3F3O2/c5-4(6,7)2-1-9-3(2)8/h2H,1H2/t2-/m0/s1 | FC(F)(F)C1COC1=O | 2.7779 | 1.37103 | 1.122 | 3.5537 | 47.51 | -0.2968 | -0.0123 | 0.2845 | 1,011.5264 | 0.073984 | -604.151883 | -604.144323 | -604.143379 | -604.185077 | 26.53 |
Subsets and Splits