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/C4H4F3NO/c5-4(6,7)3-2(9)1-8-3/h3,8H,1H2/t3-/m0/s1 | FC(F)(F)C1NCC1=O | 2.66773 | 1.38383 | 1.11356 | 3.618 | 51.61 | -0.2644 | -0.0453 | 0.2191 | 1,038.9298 | 0.084971 | -584.239223 | -584.231251 | -584.230307 | -584.272853 | 28.27 |
InChI=1S/C4H3F3O2/c5-4(6,7)3-2(8)1-9-3/h3H,1H2/t3-/m0/s1 | FC(F)(F)C1OCC1=O | 2.67698 | 1.4268 | 1.15235 | 1.8088 | 48.13 | -0.2829 | -0.0545 | 0.2284 | 1,000.4929 | 0.072344 | -604.116299 | -604.108486 | -604.107542 | -604.149772 | 27.266 |
InChI=1S/C6H7F3/c7-6(8,9)5-3-1-2-4-5/h1,3,5H,2,4H2/t5-/m1/s1 | FC(F)(F)C1CCC=C1 | 2.9867 | 1.30192 | 1.15813 | 2.173 | 62.03 | -0.2549 | 0.0108 | 0.2657 | 1,067.7064 | 0.121987 | -532.279041 | -532.271173 | -532.270229 | -532.312247 | 29.235 |
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)C1CNC=N1 | 3.24103 | 1.26821 | 1.11804 | 3.8924 | 54.89 | -0.2362 | 0.0142 | 0.2504 | 1,044.8737 | 0.09943 | -564.386613 | -564.378982 | -564.378037 | -564.419667 | 27.669 |
InChI=1S/C4H4F3NO/c5-4(6,7)3-1-9-2-8-3/h2-3H,1H2/t3-/m1/s1 | FC(F)(F)C1COC=N1 | 3.23355 | 1.30378 | 1.15828 | 2.3085 | 50.79 | -0.2699 | 0.0025 | 0.2724 | 1,005.3611 | 0.087097 | -584.265469 | -584.258047 | -584.257103 | -584.298462 | 26.35 |
InChI=1S/C5H6F3N/c6-5(7,8)4-2-1-3-9-4/h1-2,4,9H,3H2/t4-/m0/s1 | FC(F)(F)C1NCC=C1 | 3.17406 | 1.25033 | 1.10344 | 3.0227 | 59.1 | -0.2294 | 0.0076 | 0.237 | 1,080.9427 | 0.110272 | -548.316196 | -548.308348 | -548.307403 | -548.349419 | 28.844 |
InChI=1S/C5H5F3O/c6-5(7,8)4-2-1-3-9-4/h1-2,4H,3H2/t4-/m0/s1 | FC(F)(F)C1OCC=C1 | 3.13824 | 1.32675 | 1.17471 | 2.7976 | 55.56 | -0.2555 | -0.0022 | 0.2532 | 1,022.918 | 0.097599 | -568.194934 | -568.187267 | -568.186323 | -568.228057 | 27.745 |
InChI=1S/C6H9F3/c7-6(8,9)5-3-1-2-4-5/h5H,1-4H2 | FC(F)(F)C1CCCC1 | 2.9212 | 1.21137 | 1.07883 | 2.1757 | 63.72 | -0.3295 | 0.0742 | 0.4037 | 1,150.7833 | 0.146035 | -533.487363 | -533.479169 | -533.478225 | -533.521102 | 30.72 |
InChI=1S/C5H8F3N/c6-5(7,8)4-2-1-3-9-4/h4,9H,1-3H2/t4-/m1/s1 | FC(F)(F)C1CCCN1 | 2.77884 | 1.34265 | 1.21603 | 1.3053 | 59.98 | -0.2296 | 0.0798 | 0.3094 | 1,058.2891 | 0.134806 | -549.526137 | -549.517959 | -549.517015 | -549.559729 | 30.105 |
InChI=1S/C5H7F3O/c6-5(7,8)4-2-1-3-9-4/h4H,1-3H2/t4-/m1/s1 | FC(F)(F)C1CCCO1 | 2.93266 | 1.3033 | 1.16908 | 2.7935 | 57.02 | -0.2648 | 0.0785 | 0.3433 | 1,065.054 | 0.121915 | -569.405896 | -569.397886 | -569.396941 | -569.439434 | 29.186 |
InChI=1S/C5H7F3O/c6-5(7,8)4-1-2-9-3-4/h4H,1-3H2/t4-/m0/s1 | FC(F)(F)C1CCOC1 | 3.02768 | 1.22054 | 1.09228 | 1.3386 | 56.76 | -0.2616 | 0.0725 | 0.3341 | 1,097.6875 | 0.122225 | -569.404112 | -569.396135 | -569.395191 | -569.437796 | 29.028 |
InChI=1S/C4H5F3O2/c5-4(6,7)3-1-8-2-9-3/h3H,1-2H2/t3-/m1/s1 | FC(F)(F)C1COCO1 | 3.14272 | 1.26603 | 1.13315 | 1.1181 | 49.96 | -0.2776 | 0.0742 | 0.3518 | 1,038.9585 | 0.098256 | -605.325368 | -605.317656 | -605.316711 | -605.358645 | 27.387 |
InChI=1S/C4H5F3O2/c5-4(6,7)3-8-1-2-9-3/h3H,1-2H2 | FC(F)(F)C1OCCO1 | 2.93378 | 1.40176 | 1.26552 | 2.2702 | 49.89 | -0.2785 | 0.0784 | 0.3569 | 983.1363 | 0.097881 | -605.325892 | -605.317931 | -605.316987 | -605.360269 | 27.556 |
InChI=1S/C6H3F3/c1-2-3-4-5-6(7,8)9/h1H,5H2 | FC(F)(F)CC#CC#C | 4.79169 | 0.66826 | 0.65653 | 1.6095 | 68.07 | -0.2572 | -0.0277 | 0.2295 | 1,598.7236 | 0.072066 | -529.806269 | -529.797677 | -529.796733 | -529.840719 | 30.328 |
InChI=1S/C5H2F3N/c6-5(7,8)3-1-2-4-9/h3H2 | FC(F)(F)CC#CC#N | 4.80597 | 0.66627 | 0.65489 | 4.0403 | 61.12 | -0.3026 | -0.0569 | 0.2457 | 1,566.1488 | 0.061736 | -545.904666 | -545.896425 | -545.89548 | -545.939007 | 28.186 |
InChI=1S/C5H3F3O/c6-5(7,8)3-1-2-4-9/h4H,3H2 | FC(F)(F)CC#CC=O | 4.84078 | 0.62543 | 0.61594 | 1.9609 | 58.49 | -0.2768 | -0.0728 | 0.2041 | 1,669.9711 | 0.071735 | -566.97177 | -566.962894 | -566.96195 | -567.007622 | 29.305 |
InChI=1S/C5H3F3O/c1-2-4(9)3-5(6,7)8/h1H,3H2 | FC(F)(F)CC(=O)C#C | 3.57952 | 0.93266 | 0.85531 | 4.1204 | 54.69 | -0.2838 | -0.0746 | 0.2091 | 1,265.6849 | 0.070942 | -566.970591 | -566.961886 | -566.960942 | -567.005415 | 30.106 |
InChI=1S/C4H2F3NO/c5-4(6,7)1-3(9)2-8/h1H2 | FC(F)(F)CC(=O)C#N | 3.58914 | 0.92948 | 0.85319 | 2.1486 | 49.58 | -0.318 | -0.1058 | 0.2122 | 1,241.5217 | 0.060286 | -583.068038 | -583.05963 | -583.058686 | -583.102647 | 28.322 |
InChI=1S/C4H3F3O2/c5-4(6,7)1-3(9)2-8/h2H,1H2 | FC(F)(F)CC(=O)C=O | 3.10618 | 0.98549 | 0.86632 | 1.5682 | 48.68 | -0.2711 | -0.1131 | 0.158 | 1,240.2106 | 0.070879 | -604.146523 | -604.137851 | -604.136906 | -604.181984 | 29.124 |
InChI=1S/C6H11F3/c1-5(2,3)4-6(7,8)9/h4H2,1-3H3 | CC(C)(C)CC(F)(F)F | 2.56631 | 1.03994 | 1.02563 | 2.03 | 67.82 | -0.3236 | 0.0665 | 0.3901 | 1,290.1918 | 0.165102 | -534.679822 | -534.669843 | -534.668899 | -534.714975 | 37.376 |
InChI=1S/C3H2F6/c4-2(5,6)1-3(7,8)9/h1H2 | FC(F)(F)CC(F)(F)F | 2.91339 | 1.06847 | 1.05209 | 1.7398 | 37.56 | -0.3806 | 0.0815 | 0.462 | 1,075.5213 | 0.058136 | -714.568061 | -714.560153 | -714.559209 | -714.602138 | 27.742 |
InChI=1S/C5H9F3O/c1-4(2,9)3-5(6,7)8/h9H,3H2,1-2H3 | CC(C)(O)CC(F)(F)F | 2.67234 | 1.06337 | 1.04274 | 2.5084 | 60.92 | -0.2738 | 0.057 | 0.3308 | 1,235.008 | 0.140927 | -570.607745 | -570.597781 | -570.596837 | -570.642962 | 36.558 |
InChI=1S/C6H9F3/c1-5(2-3-5)4-6(7,8)9/h2-4H2,1H3 | CC1(CC(F)(F)F)CC1 | 2.84131 | 1.10155 | 1.00802 | 1.9798 | 64.58 | -0.2795 | 0.0779 | 0.3574 | 1,225.9486 | 0.14315 | -533.459254 | -533.450266 | -533.449322 | -533.493621 | 33.576 |
InChI=1S/C5H8F3N/c1-4(3-9-4)2-5(6,7)8/h9H,2-3H2,1H3/t4-/m1/s1 | CC1(CC(F)(F)F)CN1 | 2.87354 | 1.10251 | 1.00708 | 2.0919 | 61.06 | -0.2531 | 0.0716 | 0.3247 | 1,204.1357 | 0.131875 | -549.501529 | -549.492673 | -549.491729 | -549.535977 | 32.667 |
InChI=1S/C5H7F3O/c1-4(3-9-4)2-5(6,7)8/h2-3H2,1H3/t4-/m1/s1 | CC1(CC(F)(F)F)CO1 | 2.89528 | 1.10084 | 1.00396 | 0.6717 | 57.35 | -0.2758 | 0.0751 | 0.3509 | 1,186.4184 | 0.118894 | -569.384382 | -569.375552 | -569.374608 | -569.418907 | 32.034 |
InChI=1S/C5H7F3O/c6-5(7,8)3-4(9)1-2-4/h9H,1-3H2 | OC1(CC(F)(F)F)CC1 | 2.98126 | 1.10089 | 1.02065 | 2.8434 | 57.72 | -0.2637 | 0.0626 | 0.3263 | 1,180.2476 | 0.119146 | -569.381806 | -569.373022 | -569.372078 | -569.416155 | 32.511 |
InChI=1S/C6H9F3/c7-6(8,9)4-5-2-1-3-5/h5H,1-4H2 | FC(F)(F)CC1CCC1 | 3.57186 | 0.89355 | 0.84458 | 2.079 | 64.86 | -0.3057 | 0.0849 | 0.3906 | 1,380.1288 | 0.14448 | -533.459299 | -533.450712 | -533.449768 | -533.493665 | 31.624 |
InChI=1S/C5H7F3O/c6-5(7,8)3-4-1-2-9-4/h4H,1-3H2/t4-/m1/s1 | FC(F)(F)CC1CCO1 | 3.6445 | 0.92874 | 0.87893 | 3.4567 | 57.92 | -0.2559 | 0.0744 | 0.3302 | 1,307.9112 | 0.120482 | -569.379214 | -569.370742 | -569.369798 | -569.413927 | 29.97 |
InChI=1S/C5H7F3O/c6-5(7,8)1-4-2-9-3-4/h4H,1-3H2 | FC(F)(F)CC1COC1 | 3.66682 | 0.89443 | 0.84904 | 1.4845 | 57.36 | -0.2529 | 0.0729 | 0.3258 | 1,323.3573 | 0.120706 | -569.376092 | -569.367636 | -569.366692 | -569.410741 | 29.804 |
InChI=1S/C5H8F3N/c6-5(7,8)4-9-2-1-3-9/h1-4H2 | FC(F)(F)CN1CCC1 | 3.66098 | 0.93609 | 0.88321 | 2.5899 | 62.28 | -0.2287 | 0.0784 | 0.3071 | 1,317.6999 | 0.132725 | -549.492446 | -549.483984 | -549.48304 | -549.526649 | 30.595 |
InChI=1S/C6H9F3/c7-6(8,9)4-3-5-1-2-5/h5H,1-4H2 | FC(F)(F)CCC1CC1 | 3.87146 | 0.70036 | 0.68633 | 2.2152 | 65.06 | -0.2862 | 0.0884 | 0.3746 | 1,639.3433 | 0.143782 | -533.456379 | -533.447373 | -533.446428 | -533.491578 | 32.67 |
InChI=1S/C5H7F3O/c6-5(7,8)2-1-4-3-9-4/h4H,1-3H2/t4-/m0/s1 | FC(F)(F)CCC1CO1 | 3.96659 | 0.71241 | 0.69913 | 2.3795 | 58.16 | -0.2757 | 0.0927 | 0.3684 | 1,565.2105 | 0.11977 | -569.378602 | -569.369829 | -569.368885 | -569.413735 | 30.927 |
InChI=1S/C5H8F3N/c6-5(7,8)1-2-9-3-4-9/h1-4H2 | FC(F)(F)CCN1CC1 | 3.95361 | 0.73089 | 0.71494 | 2.1517 | 62.17 | -0.2443 | 0.0858 | 0.3302 | 1,561.1654 | 0.132077 | -549.489181 | -549.480384 | -549.47944 | -549.524066 | 31.583 |
InChI=1S/C5H8F3N/c6-5(7,8)3-9-4-1-2-4/h4,9H,1-3H2 | FC(F)(F)CNC1CC1 | 3.6887 | 0.84105 | 0.82109 | 2.7275 | 61.75 | -0.2291 | 0.0707 | 0.2998 | 1,413.1205 | 0.132295 | -549.489683 | -549.48081 | -549.479866 | -549.524593 | 32.282 |
InChI=1S/C5H7F3O/c6-5(7,8)3-9-4-1-2-4/h4H,1-3H2 | FC(F)(F)COC1CC1 | 3.4085 | 1.02955 | 0.95795 | 1.5719 | 58.35 | -0.2563 | 0.0776 | 0.3339 | 1,227.9502 | 0.119444 | -569.366177 | -569.35751 | -569.356566 | -569.400764 | 31.197 |
InChI=1S/C6H7F3/c1-2-3-4-5-6(7,8)9/h1H,3-5H2 | FC(F)(F)CCCC#C | 4.29891 | 0.62322 | 0.60874 | 1.7357 | 63.82 | -0.2684 | 0.0461 | 0.3146 | 1,747.5981 | 0.11876 | -532.235845 | -532.226415 | -532.225471 | -532.271454 | 33.322 |
InChI=1S/C5H6F3N/c6-5(7,8)3-1-2-4-9/h1-3H2 | FC(F)(F)CCCC#N | 4.34133 | 0.62031 | 0.60681 | 3.3305 | 58.92 | -0.3301 | 0.0243 | 0.3544 | 1,714.9619 | 0.108582 | -548.343218 | -548.334174 | -548.33323 | -548.378625 | 31.19 |
InChI=1S/C5H6F3N/c1-2-3-9-4-5(6,7)8/h1,9H,3-4H2 | FC(F)(F)CNCC#C | 3.30275 | 0.86376 | 0.81902 | 2.4692 | 59.67 | -0.25 | 0.0336 | 0.2835 | 1,372.0085 | 0.107854 | -548.268774 | -548.25962 | -548.258676 | -548.304125 | 32.51 |
InChI=1S/C4H5F3N2/c5-4(6,7)3-9-2-1-8/h9H,2-3H2 | FC(F)(F)CNCC#N | 3.32406 | 0.86937 | 0.82533 | 2.4078 | 54.92 | -0.2723 | 0.0122 | 0.2845 | 1,335.89 | 0.097511 | -564.375637 | -564.366835 | -564.365891 | -564.410792 | 30.515 |
InChI=1S/C5H5F3O/c1-2-3-9-4-5(6,7)8/h1H,3-4H2 | FC(F)(F)COCC#C | 4.26963 | 0.69679 | 0.67513 | 2.7091 | 57.89 | -0.2726 | 0.0173 | 0.2899 | 1,580.8729 | 0.09435 | -568.139842 | -568.130595 | -568.129651 | -568.175567 | 31.639 |
InChI=1S/C4H4F3NO/c5-4(6,7)3-9-2-1-8/h2-3H2 | FC(F)(F)COCC#N | 4.29889 | 0.69552 | 0.67471 | 4.3125 | 53 | -0.3077 | -0.007 | 0.3007 | 1,548.2697 | 0.084061 | -584.243696 | -584.234807 | -584.233863 | -584.279286 | 29.6 |
InChI=1S/C5H7F3O/c6-5(7,8)3-1-2-4-9/h4H,1-3H2 | FC(F)(F)CCCC=O | 4.38127 | 0.57685 | 0.57279 | 1.7957 | 59.2 | -0.2592 | -0.0302 | 0.2291 | 1,827.4505 | 0.118565 | -569.413103 | -569.403637 | -569.402693 | -569.44953 | 32.145 |
InChI=1S/C4H6F3NO/c5-4(6,7)1-2-8-3-9/h3H,1-2H2,(H,8,9) | FC(F)(F)CCNC=O | 3.39432 | 0.78272 | 0.73375 | 4.062 | 55.32 | -0.2627 | 0.0182 | 0.2809 | 1,471.9585 | 0.108513 | -585.484878 | -585.475697 | -585.474753 | -585.520766 | 31.397 |
InChI=1S/C4H6F3NO/c5-4(6,7)1-2-9-3-8/h3,8H,1-2H2 | FC(F)(F)CCOC=N | 4.80112 | 0.60562 | 0.59843 | 2.0154 | 57.54 | -0.2726 | 0.0122 | 0.2848 | 1,755.2959 | 0.107688 | -585.45198 | -585.442583 | -585.441639 | -585.489212 | 31.235 |
InChI=1S/C4H5F3O2/c5-4(6,7)1-2-9-3-8/h3H,1-2H2 | FC(F)(F)CCOC=O | 4.42732 | 0.6244 | 0.62044 | 1.9518 | 52.79 | -0.2907 | -0.0037 | 0.2869 | 1,674.5356 | 0.095722 | -605.354752 | -605.345771 | -605.344827 | -605.390781 | 30.104 |
InChI=1S/C4H6F3NO/c5-4(6,7)3-8-1-2-9/h2,8H,1,3H2 | FC(F)(F)CNCC=O | 3.62808 | 0.70154 | 0.67208 | 1.9963 | 55.54 | -0.253 | -0.0358 | 0.2172 | 1,584.4565 | 0.10731 | -585.44628 | -585.437081 | -585.436137 | -585.482309 | 31.396 |
InChI=1S/C4H5F3O2/c5-4(6,7)3-9-2-1-8/h1H,2-3H2 | FC(F)(F)COCC=O | 4.63553 | 0.62971 | 0.61897 | 1.9547 | 52.64 | -0.2689 | -0.0391 | 0.2298 | 1,679.7094 | 0.094012 | -605.320525 | -605.311179 | -605.310235 | -605.357031 | 30.679 |
InChI=1S/C6H7F3/c1-5(2)3-4-6(7,8)9/h5H,1-2H3 | CC(C)C#CC(F)(F)F | 3.28723 | 0.69326 | 0.65217 | 3.3409 | 66.79 | -0.2875 | 0.0148 | 0.3023 | 1,719.3194 | 0.118492 | -532.233086 | -532.223302 | -532.222358 | -532.270551 | 33.864 |
InChI=1S/C5H5F3O/c1-4(9)2-3-5(6,7)8/h4,9H,1H3/t4-/m1/s1 | CC(O)C#CC(F)(F)F | 3.39328 | 0.68454 | 0.64719 | 2.4492 | 59.47 | -0.2896 | -0.004 | 0.2856 | 1,672.2212 | 0.09484 | -568.153286 | -568.143756 | -568.142812 | -568.191319 | 32.629 |
InChI=1S/C5H7F3O/c1-3(2)4(9)5(6,7)8/h3H,1-2H3 | CC(C)C(=O)C(F)(F)F | 2.50576 | 1.15787 | 1.06669 | 2.5013 | 58.21 | -0.273 | -0.0514 | 0.2216 | 1,192.2841 | 0.118114 | -569.41173 | -569.402054 | -569.401109 | -569.447449 | 33.606 |
InChI=1S/C4H5F3O2/c1-2(8)3(9)4(5,6)7/h2,8H,1H3/t2-/m1/s1 | CC(O)C(=O)C(F)(F)F | 2.57501 | 1.24399 | 1.03441 | 1.2649 | 51.67 | -0.2848 | -0.0676 | 0.2172 | 1,126.8002 | 0.094469 | -605.336844 | -605.32763 | -605.326685 | -605.371928 | 32.103 |
InChI=1S/C4H7F3N2/c1-9(2)3(8)4(5,6)7/h8H,1-2H3 | CN(C)C(=N)C(F)(F)F | 2.54766 | 1.33781 | 1.05528 | 2.0714 | 60.76 | -0.2311 | 0.0037 | 0.2347 | 1,137.8637 | 0.120012 | -565.569258 | -565.5598 | -565.558856 | -565.604017 | 33.132 |
InChI=1S/C4H6F3NO/c1-8(2)3(9)4(5,6)7/h1-2H3 | CN(C)C(=O)C(F)(F)F | 2.5602 | 1.33547 | 1.05291 | 3.9033 | 56.59 | -0.2593 | -0.0046 | 0.2547 | 1,126.564 | 0.107388 | -585.470666 | -585.461091 | -585.460147 | -585.506262 | 32.433 |
InChI=1S/C6H11F3/c1-4(2)5(3)6(7,8)9/h4-5H,1-3H3/t5-/m1/s1 | CC(C)C(C)C(F)(F)F | 2.29293 | 1.25379 | 0.98117 | 2.0307 | 67.76 | -0.3256 | 0.0807 | 0.4063 | 1,264.5121 | 0.165446 | -534.678032 | -534.667875 | -534.666931 | -534.713662 | 37.147 |
InChI=1S/C5H10F3N/c1-3(2)4(9)5(6,7)8/h3-4H,9H2,1-2H3/t4-/m1/s1 | CC(C)C(N)C(F)(F)F | 2.40121 | 1.1276 | 1.07496 | 0.8751 | 64 | -0.2567 | 0.0707 | 0.3275 | 1,234.9151 | 0.154918 | -550.72478 | -550.714809 | -550.713865 | -550.759763 | 36.622 |
InChI=1S/C5H9F3O/c1-3(2)4(9)5(6,7)8/h3-4,9H,1-2H3/t4-/m1/s1 | CC(C)C(O)C(F)(F)F | 2.45462 | 1.14981 | 1.0798 | 1.718 | 60.6 | -0.2875 | 0.0626 | 0.3501 | 1,207.689 | 0.141979 | -570.603401 | -570.593533 | -570.592588 | -570.638365 | 35.879 |
InChI=1S/C5H10F3N/c1-4(9(2)3)5(6,7)8/h4H,1-3H3/t4-/m1/s1 | CC(N(C)C)C(F)(F)F | 2.37834 | 1.17202 | 1.11625 | 2.3901 | 64.58 | -0.2182 | 0.0713 | 0.2896 | 1,209.2604 | 0.153774 | -550.706847 | -550.696793 | -550.695849 | -550.742013 | 36.264 |
InChI=1S/C5H9F3O/c1-3(4(2)9)5(6,7)8/h3-4,9H,1-2H3/t3-,4-/m1/s1 | CC(O)C(C)C(F)(F)F | 2.34458 | 1.27784 | 1.00658 | 2.8447 | 60.74 | -0.2735 | 0.0678 | 0.3412 | 1,207.0263 | 0.141455 | -570.603937 | -570.593841 | -570.592897 | -570.63942 | 36.225 |
InChI=1S/C4H8F3NO/c1-2(9)3(8)4(5,6)7/h2-3,9H,8H2,1H3/t2-,3-/m1/s1 | CC(O)C(N)C(F)(F)F | 2.37934 | 1.27862 | 1.01408 | 1.9248 | 57.26 | -0.2595 | 0.0679 | 0.3273 | 1,182.5843 | 0.13077 | -586.649183 | -586.639303 | -586.638358 | -586.684289 | 35.662 |
InChI=1S/C4H7F3O2/c1-2(8)3(9)4(5,6)7/h2-3,8-9H,1H3/t2-,3-/m1/s1 | CC(O)C(O)C(F)(F)F | 2.41719 | 1.27004 | 1.00847 | 1.9889 | 53.91 | -0.2702 | 0.0564 | 0.3266 | 1,170.4364 | 0.117917 | -606.526038 | -606.516279 | -606.515335 | -606.561307 | 34.893 |
InChI=1S/C6H11F3/c1-5(2)3-4-6(7,8)9/h5H,3-4H2,1-2H3 | CC(C)CCC(F)(F)F | 3.18321 | 0.72007 | 0.67399 | 2.2538 | 68.44 | -0.3258 | 0.0757 | 0.4015 | 1,702.015 | 0.165726 | -534.68044 | -534.670309 | -534.669365 | -534.716605 | 36.468 |
InChI=1S/C5H10F3N/c1-4(2)9-3-5(6,7)8/h4,9H,3H2,1-2H3 | CC(C)NCC(F)(F)F | 3.17468 | 0.85605 | 0.79534 | 2.8046 | 65.38 | -0.2339 | 0.0686 | 0.3025 | 1,478.5844 | 0.154325 | -550.716151 | -550.70615 | -550.705205 | -550.751981 | 36.018 |
InChI=1S/C5H9F3O/c1-4(2)9-3-5(6,7)8/h4H,3H2,1-2H3 | CC(C)OCC(F)(F)F | 3.19526 | 0.88819 | 0.82414 | 2.447 | 62.11 | -0.2682 | 0.0746 | 0.3428 | 1,425.759 | 0.141539 | -570.595125 | -570.585257 | -570.584313 | -570.630975 | 35.014 |
InChI=1S/C5H9F3O/c1-4(9)2-3-5(6,7)8/h4,9H,2-3H2,1H3/t4-/m1/s1 | CC(O)CCC(F)(F)F | 3.3001 | 0.72511 | 0.68268 | 2.2562 | 61.44 | -0.2772 | 0.0641 | 0.3413 | 1,635.3234 | 0.142069 | -570.607692 | -570.597805 | -570.596861 | -570.643747 | 35.292 |
InChI=1S/C5H8F3N/c6-5(7,8)4(9)3-1-2-3/h3-4H,1-2,9H2/t4-/m0/s1 | NC(C1CC1)C(F)(F)F | 2.57622 | 1.22991 | 1.01834 | 0.9583 | 60.93 | -0.2554 | 0.0832 | 0.3386 | 1,181.9442 | 0.132594 | -549.500981 | -549.492043 | -549.491099 | -549.535218 | 32.929 |
InChI=1S/C4H7F3N2/c5-4(6,7)3(8)2-1-9-2/h2-3,9H,1,8H2/t2-,3+/m1/s1 | NC(C1CN1)C(F)(F)F | 2.64503 | 1.20585 | 1.01044 | 1.0211 | 57.5 | -0.2532 | 0.0711 | 0.3242 | 1,164.7969 | 0.1213 | -565.539747 | -565.530889 | -565.529945 | -565.574375 | 31.963 |
InChI=1S/C4H6F3NO/c5-4(6,7)3(8)2-1-9-2/h2-3H,1,8H2/t2-,3+/m1/s1 | NC(C1CO1)C(F)(F)F | 2.92593 | 1.17579 | 1.06492 | 3.6377 | 53.86 | -0.2601 | 0.0619 | 0.322 | 1,122.2226 | 0.10871 | -585.419851 | -585.411259 | -585.410314 | -585.453766 | 31.099 |
InChI=1S/C5H7F3O/c6-5(7,8)4(9)3-1-2-3/h3-4,9H,1-2H2/t4-/m0/s1 | OC(C1CC1)C(F)(F)F | 2.63509 | 1.21779 | 1.01719 | 2.0144 | 57.56 | -0.2844 | 0.0709 | 0.3554 | 1,168.5627 | 0.11955 | -569.379145 | -569.370214 | -569.36927 | -569.413648 | 32.309 |
InChI=1S/C4H6F3NO/c5-4(6,7)3(9)2-1-8-2/h2-3,8-9H,1H2/t2-,3+/m1/s1 | OC(C1CN1)C(F)(F)F | 2.69801 | 1.20071 | 1.01276 | 0.7771 | 54.2 | -0.261 | 0.0622 | 0.3232 | 1,148.7198 | 0.108376 | -585.417354 | -585.408579 | -585.407635 | -585.451867 | 31.273 |
InChI=1S/C4H5F3O2/c5-4(6,7)3(8)2-1-9-2/h2-3,8H,1H2/t2-,3+/m1/s1 | OC(C1CO1)C(F)(F)F | 3.0181 | 1.17995 | 1.07931 | 2.661 | 50.41 | -0.2901 | 0.07 | 0.3601 | 1,096.6059 | 0.096259 | -605.302259 | -605.29395 | -605.293006 | -605.335921 | 29.904 |
InChI=1S/C6H9F3/c1-4(5-2-3-5)6(7,8)9/h4-5H,2-3H2,1H3/t4-/m0/s1 | CC(C1CC1)C(F)(F)F | 2.5307 | 1.23104 | 1.01301 | 2.0698 | 64.42 | -0.2903 | 0.0866 | 0.3768 | 1,205.236 | 0.143306 | -533.457959 | -533.448891 | -533.447947 | -533.492278 | 33.468 |
InChI=1S/C5H8F3N/c1-3(4-2-9-4)5(6,7)8/h3-4,9H,2H2,1H3/t3-,4+/m0/s1 | CC(C1CN1)C(F)(F)F | 2.56327 | 1.22799 | 1.01374 | 1.431 | 60.91 | -0.2542 | 0.0655 | 0.3198 | 1,179.9292 | 0.132088 | -549.496516 | -549.487567 | -549.486622 | -549.530893 | 32.495 |
InChI=1S/C5H7F3O/c1-3(4-2-9-4)5(6,7)8/h3-4H,2H2,1H3/t3-,4+/m0/s1 | CC(C1CO1)C(F)(F)F | 2.60887 | 1.21407 | 1.00801 | 0.3618 | 57.4 | -0.2786 | 0.0862 | 0.3649 | 1,165.974 | 0.119171 | -569.379029 | -569.37011 | -569.369166 | -569.413617 | 31.795 |
InChI=1S/C5H8F3N/c1-4(5(6,7)8)9-2-3-9/h4H,2-3H2,1H3/t4-/m1/s1 | CC(N1CC1)C(F)(F)F | 2.59256 | 1.29304 | 1.05842 | 2.5359 | 61.72 | -0.2487 | 0.0779 | 0.3265 | 1,148.495 | 0.131402 | -549.490592 | -549.481729 | -549.480785 | -549.524578 | 32.463 |
InChI=1S/C5H6F3N/c1-2-3-4(9)5(6,7)8/h1,4H,3,9H2/t4-/m0/s1 | NC(CC#C)C(F)(F)F | 3.13811 | 0.95231 | 0.86653 | 0.5405 | 59.52 | -0.2587 | 0.0484 | 0.3071 | 1,300.2237 | 0.107554 | -548.279488 | -548.270177 | -548.269233 | -548.314164 | 33.555 |
InChI=1S/C4H5F3N2/c5-4(6,7)3(9)1-2-8/h3H,1,9H2/t3-/m0/s1 | NC(CC#N)C(F)(F)F | 3.25692 | 0.96298 | 0.87419 | 1.44 | 54.8 | -0.2739 | 0.0172 | 0.2911 | 1,256.0413 | 0.097154 | -564.386435 | -564.377517 | -564.376572 | -564.420836 | 31.498 |
InChI=1S/C5H5F3O/c1-2-3-4(9)5(6,7)8/h1,4,9H,3H2/t4-/m0/s1 | OC(CC#C)C(F)(F)F | 3.28436 | 0.95424 | 0.87052 | 1.2992 | 56.17 | -0.2719 | 0.0401 | 0.3119 | 1,277.6906 | 0.094628 | -568.157236 | -568.148028 | -568.147084 | -568.191965 | 32.786 |
InChI=1S/C4H4F3NO/c5-4(6,7)3(9)1-2-8/h3,9H,1H2/t3-/m0/s1 | OC(CC#N)C(F)(F)F | 3.30039 | 0.95638 | 0.87182 | 3.0045 | 51.5 | -0.314 | 0.0182 | 0.3321 | 1,246.978 | 0.084429 | -584.263507 | -584.25472 | -584.253776 | -584.297939 | 30.632 |
InChI=1S/C6H7F3/c1-3-4-5(2)6(7,8)9/h1,5H,4H2,2H3/t5-/m0/s1 | CC(CC#C)C(F)(F)F | 3.1094 | 0.95194 | 0.86226 | 1.5177 | 62.95 | -0.272 | 0.0447 | 0.3167 | 1,319.1182 | 0.118289 | -532.237521 | -532.228056 | -532.227112 | -532.272447 | 34.043 |
InChI=1S/C5H6F3N/c1-4(2-3-9)5(6,7)8/h4H,2H2,1H3/t4-/m0/s1 | CC(CC#N)C(F)(F)F | 3.12622 | 0.9547 | 0.86352 | 1.9843 | 58.11 | -0.3331 | 0.023 | 0.3561 | 1,287.5925 | 0.107995 | -548.344593 | -548.335485 | -548.334541 | -548.37939 | 31.96 |
InChI=1S/C4H5F3N2/c5-4(6,7)1-3(9)2-8/h3H,1,9H2/t3-/m0/s1 | NC(CC(F)(F)F)C#N | 3.12855 | 0.92725 | 0.83554 | 2.744 | 54.95 | -0.275 | 0.0138 | 0.2888 | 1,302.9102 | 0.09725 | -564.382331 | -564.373418 | -564.372474 | -564.417058 | 31.403 |
InChI=1S/C5H5F3O/c1-2-4(9)3-5(6,7)8/h1,4,9H,3H2/t4-/m1/s1 | OC(CC(F)(F)F)C#C | 3.25849 | 0.92159 | 0.8414 | 2.8021 | 56.46 | -0.2808 | 0.0199 | 0.3007 | 1,310.6542 | 0.094678 | -568.155618 | -568.14641 | -568.145466 | -568.190581 | 32.686 |
InChI=1S/C4H4F3NO/c5-4(6,7)1-3(9)2-8/h3,9H,1H2/t3-/m0/s1 | OC(CC(F)(F)F)C#N | 3.27506 | 0.92285 | 0.84329 | 1.6115 | 51.66 | -0.3196 | -0.002 | 0.3176 | 1,280.5331 | 0.084313 | -584.259993 | -584.251158 | -584.250214 | -584.294673 | 30.67 |
InChI=1S/C6H7F3/c1-3-5(2)4-6(7,8)9/h1,5H,4H2,2H3/t5-/m1/s1 | CC(CC(F)(F)F)C#C | 2.47766 | 1.11642 | 0.9129 | 2.1481 | 63.19 | -0.2682 | 0.0471 | 0.3153 | 1,272.8481 | 0.118367 | -532.234766 | -532.225345 | -532.224401 | -532.269856 | 33.909 |
InChI=1S/C5H6F3N/c1-4(3-9)2-5(6,7)8/h4H,2H2,1H3/t4-/m0/s1 | CC(CC(F)(F)F)C#N | 2.5261 | 1.11544 | 0.91845 | 4.3654 | 58.33 | -0.3272 | 0.0266 | 0.3538 | 1,245.8088 | 0.10809 | -548.341914 | -548.332832 | -548.331888 | -548.376856 | 31.855 |
InChI=1S/C4H5F3O2/c5-4(6,7)1-3(9)2-8/h2-3,9H,1H2/t3-/m0/s1 | OC(CC(F)(F)F)C=O | 3.5511 | 0.8641 | 0.8098 | 2.4368 | 52.01 | -0.2884 | -0.0526 | 0.2358 | 1,336.5765 | 0.094971 | -605.339539 | -605.33068 | -605.329735 | -605.374469 | 30.955 |
InChI=1S/C5H7F3O/c1-4(3-9)2-5(6,7)8/h3-4H,2H2,1H3/t4-/m0/s1 | CC(CC(F)(F)F)C=O | 2.52204 | 1.07298 | 0.90107 | 3.5277 | 58.51 | -0.2569 | -0.0271 | 0.2297 | 1,279.896 | 0.118278 | -569.413637 | -569.404257 | -569.403313 | -569.448993 | 32.783 |
InChI=1S/C4H6F3NO/c1-8(3-9)2-4(5,6)7/h3H,2H2,1H3 | CN(CC(F)(F)F)C=O | 3.07405 | 0.99933 | 0.9044 | 3.0353 | 56.21 | -0.2596 | 0.015 | 0.2746 | 1,252.7508 | 0.107996 | -585.477865 | -585.468682 | -585.467738 | -585.513305 | 31.411 |
InChI=1S/C5H7F3O/c1-4(2-3-9)5(6,7)8/h3-4H,2H2,1H3/t4-/m0/s1 | CC(CC=O)C(F)(F)F | 3.06253 | 0.89941 | 0.82007 | 1.3982 | 58.39 | -0.2635 | -0.0338 | 0.2297 | 1,358.8102 | 0.118014 | -569.414135 | -569.404616 | -569.403672 | -569.449898 | 32.896 |
InChI=1S/C4H6F3NO/c1-3(8-2-9)4(5,6)7/h2-3H,1H3,(H,8,9)/t3-/m1/s1 | CC(NC=O)C(F)(F)F | 2.4846 | 1.16475 | 1.01955 | 3.2853 | 55.69 | -0.2656 | 0.0166 | 0.2822 | 1,173.6947 | 0.107909 | -585.487044 | -585.477842 | -585.476898 | -585.52221 | 32.064 |
InChI=1S/C4H6F3NO/c1-3(9-2-8)4(5,6)7/h2-3,8H,1H3/t3-/m1/s1 | CC(OC=N)C(F)(F)F | 2.57814 | 1.16328 | 0.96581 | 3.1873 | 57.13 | -0.276 | 0.0136 | 0.2896 | 1,205.0898 | 0.107166 | -585.454046 | -585.444848 | -585.443903 | -585.489 | 32.021 |
InChI=1S/C4H5F3O2/c1-3(9-2-8)4(5,6)7/h2-3H,1H3/t3-/m1/s1 | CC(OC=O)C(F)(F)F | 2.60612 | 1.14569 | 0.95669 | 3.6403 | 52.54 | -0.2916 | -0.0068 | 0.2849 | 1,188.8427 | 0.094928 | -605.356718 | -605.347693 | -605.346749 | -605.391506 | 31.017 |
InChI=1S/C4H5F3O2/c5-4(6,7)1-2(8)3(1)9/h1-3,8-9H/t1-,2+,3- | OC1C(O)C1C(F)(F)F | 2.52875 | 1.38962 | 1.22395 | 2.3552 | 50.53 | -0.2567 | 0.0525 | 0.3093 | 1,012.1152 | 0.096123 | -605.300407 | -605.292019 | -605.291075 | -605.334141 | 30.872 |
InChI=1S/C6H9F3/c1-3-4(2)5(3)6(7,8)9/h3-5H,1-2H3/t3-,4+,5- | CC1C(C)C1C(F)(F)F | 2.27581 | 1.35662 | 1.14854 | 2.2477 | 64.93 | -0.2857 | 0.0711 | 0.3568 | 1,138.092 | 0.142916 | -533.456031 | -533.446583 | -533.445639 | -533.491607 | 34.067 |
InChI=1S/C5H8F3N/c1-3-4(9(3)2)5(6,7)8/h3-4H,1-2H3/t3-,4+,9?/m0/s1 | CC1C(N1C)C(F)(F)F | 2.61009 | 1.13051 | 0.96322 | 3.0958 | 62.22 | -0.243 | 0.0792 | 0.3222 | 1,253.7449 | 0.130781 | -549.491442 | -549.482149 | -549.481205 | -549.526041 | 33.318 |
InChI=1S/C5H7F3O/c1-2-3(4(2)9)5(6,7)8/h2-4,9H,1H3/t2-,3+,4-/m1/s1 | CC1C(O)C1C(F)(F)F | 2.40732 | 1.3816 | 1.19492 | 1.8757 | 57.8 | -0.2752 | 0.0659 | 0.3412 | 1,069.8408 | 0.119595 | -569.378243 | -569.369373 | -569.368429 | -569.412444 | 32.494 |
InChI=1S/C5H7F3O/c6-5(7,8)3-1-4(9)2-3/h3-4,9H,1-2H2/t3-,4- | OC1CC(C1)C(F)(F)F | 3.50499 | 0.99939 | 0.94994 | 1.7828 | 57.53 | -0.2682 | 0.064 | 0.3322 | 1,219.8211 | 0.120357 | -569.386753 | -569.378287 | -569.377342 | -569.420506 | 31.246 |
InChI=1S/C6H9F3/c1-4-2-5(3-4)6(7,8)9/h4-5H,2-3H2,1H3/t4-,5- | CC1CC(C1)C(F)(F)F | 3.45159 | 0.9953 | 0.94545 | 2.1801 | 64.69 | -0.308 | 0.0832 | 0.3912 | 1,284.3946 | 0.143912 | -533.462403 | -533.453667 | -533.452723 | -533.496439 | 32.417 |
InChI=1S/C5H8F3N/c1-3-2-4(9-3)5(6,7)8/h3-4,9H,2H2,1H3/t3-,4+/m0/s1 | CC1CC(N1)C(F)(F)F | 3.5166 | 0.97867 | 0.93079 | 3.1008 | 61.19 | -0.2387 | 0.0669 | 0.3056 | 1,282.7193 | 0.132619 | -549.502544 | -549.493897 | -549.492953 | -549.536645 | 31.722 |
InChI=1S/C5H7F3O/c1-3-2-4(9-3)5(6,7)8/h3-4H,2H2,1H3/t3-,4+/m0/s1 | CC1CC(O1)C(F)(F)F | 3.60417 | 1.02716 | 0.96984 | 2.7734 | 57.78 | -0.2666 | 0.0705 | 0.3371 | 1,226.7902 | 0.119934 | -569.385403 | -569.376864 | -569.37592 | -569.419477 | 30.807 |
Subsets and Splits