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Trifluperidol |
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ID: 6881 CAS:749-13-3 Supplier:SYNCHEM OHG SMILES:C1(CCN(CC1)CCCC(=O)c1ccc(cc1)F)(c1cc(ccc1)C(F)(F)F)O FORMULA: C22H23F4NO2
MASS: 409.4171
EXACT MASS: 409.1664919
INTERATOMIC DISTANCES
C 1 N 2 C 3 C 4 C 5 C 6
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C 1 0.0000
N 2 1.6458 0.0000
C 3 0.8275 1.4213 0.0000
C 4 0.8305 1.4243 1.4333 0.0000
C 5 0.8250 2.4708 1.4351 1.4321 0.0000
C 6 4.3602 2.8601 3.7680 4.2844 5.1470 0.0000
C 7 5.1470 3.5979 4.5808 5.0155 5.9441 0.8250
O 8 4.2803 2.9764 3.5831 4.3626 5.0120 0.8233
C 9 1.4342 0.8248 1.6533 0.8250 2.1862 3.5966
C 10 1.4238 0.8212 0.8167 1.6465 2.1793 2.9721
C 11 1.4229 2.9650 1.6500 2.1821 0.8228 5.3967
C 12 1.4280 2.9680 2.1864 1.6500 0.8233 5.7689
C 13 5.4044 3.7803 4.9375 5.1470 6.2233 1.4321
C 14 5.7689 4.2881 5.1390 5.7123 6.5423 1.4280
O 15 0.8288 2.0237 1.6413 0.6341 1.0050 4.8749
C 16 2.4750 4.1208 2.9812 2.9771 1.6500 6.7471
C 17 6.7521 5.1574 6.2202 6.5490 7.5605 2.4792
C 18 2.1784 3.7719 2.4750 2.8591 1.4270 6.2145
C 19 6.5463 5.0231 5.9402 6.4436 7.3310 2.1861
C 20 2.1742 3.7664 2.8559 2.4667 1.4207 6.5345
C 21 6.2274 4.5973 5.7667 5.9482 7.0478 2.1888
F 22 7.5605 5.9543 7.0404 7.3335 8.3722 3.3042
C 23 2.4708 0.8250 2.1730 2.1781 3.2958 2.1856
C 24 2.9681 1.4280 2.4626 2.8523 3.7746 1.4321
C 25 3.7745 2.1821 3.2875 3.5906 4.5876 0.8305
C 26 2.8529 4.3558 2.9731 3.5970 2.1814 6.5821
F 27 2.9691 4.2763 2.8549 3.7810 2.4747 6.2073
F 28 3.5914 5.1428 3.7795 4.2881 2.8560 7.4071
F 29 2.3426 3.7010 2.2848 3.1509 1.8506 5.7880
C 7 O 8 C 9 C 10 C 11 C 12
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C 7 0.0000
O 8 1.4279 0.0000
C 9 4.2865 3.7814 0.0000
C 10 3.7778 2.8566 1.4291 0.0000
C 11 6.2155 5.1379 2.8571 2.4667 0.0000
C 12 6.5423 5.7082 2.4750 2.8517 1.4292 0.0000
C 13 0.8305 2.1855 4.3616 4.1208 6.5875 6.7462
C 14 0.8233 1.6499 5.0175 4.3630 6.7390 7.1852
O 15 5.6215 4.9025 1.4561 2.0921 1.8236 1.0246
C 16 7.5556 6.5410 3.7834 3.7779 1.4351 1.4301
C 17 1.6542 2.9781 5.7775 5.4108 7.8612 8.1238
C 18 7.0349 5.9331 3.5969 3.2917 0.8250 1.6533
C 19 1.4316 2.4791 5.7181 5.1534 7.5516 7.9532
C 20 7.3191 6.4288 3.2917 3.5835 1.6501 0.8167
C 21 1.4358 2.8637 5.1522 4.9501 7.4167 7.5589
F 22 2.4792 3.7843 6.5504 6.2294 8.6832 8.9223
C 23 2.8601 2.4771 1.4264 1.4243 3.7704 3.7745
C 24 2.1848 1.6538 2.1798 1.6459 4.1126 4.3576
C 25 1.4321 1.4333 2.8544 2.4708 4.9375 5.1447
C 26 7.4071 6.2087 4.2871 3.7717 1.4300 2.4783
F 27 7.0272 5.7519 4.3650 3.5870 1.6519 2.9776
F 28 8.2321 7.0285 5.0189 4.5846 2.1834 2.9780
F 29 6.6125 5.3933 3.7487 3.0506 1.0292 2.4006
C 13 C 14 O 15 C 16 C 17 C 18
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C 13 0.0000
C 14 1.4333 0.0000
O 15 5.7743 6.3015 0.0000
C 16 7.8645 8.1186 2.3972 0.0000
C 17 1.4358 1.4316 7.1706 9.1856 0.0000
C 18 7.4125 7.5459 2.3879 0.8346 8.6825 0.0000
C 19 1.6559 0.8292 7.0457 8.9213 0.8233 8.3618
C 20 7.5466 7.9415 1.8396 0.8311 8.9143 1.4374
C 21 0.8292 1.6559 6.5785 8.6907 0.8305 8.2417
F 22 2.1888 2.1861 7.9590 10.0015 0.8250 9.5050
C 23 2.9741 3.5975 2.8016 4.9458 4.3709 4.5840
C 24 2.4749 2.8600 3.4457 5.4039 3.7859 4.9376
C 25 1.6500 2.1856 4.2033 6.2228 2.9802 5.7625
C 26 7.8544 7.8504 3.1729 1.4384 9.0613 0.8250
F 27 7.5425 7.4018 3.4732 2.1926 8.6742 1.4290
F 28 8.6766 8.6720 3.8052 1.6568 9.8863 1.4289
F 29 7.0846 7.0380 2.8450 1.8354 8.2659 1.0045
C 19 C 20 C 21 F 22 C 23 C 24
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C 19 0.0000
C 20 8.7205 0.0000
C 21 1.4333 8.3626 0.0000
F 22 1.4280 9.7172 1.4321 0.0000
C 23 4.2917 4.5794 3.7844 5.1574 0.0000
C 24 3.6016 5.1368 3.3041 4.5985 0.8233 0.0000
C 25 2.8637 5.9340 2.4792 3.7860 1.4280 0.8249
C 26 8.6767 2.1931 8.6803 9.8863 5.1411 5.3954
F 27 8.2310 2.8664 8.3577 9.4966 5.0054 5.1358
F 28 9.4988 2.4877 9.5030 10.7113 5.9386 6.2144
F 29 7.8654 2.3947 7.9071 9.0906 4.4539 4.6436
C 25 C 26 F 27 F 28 F 29
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C 25 0.0000
C 26 6.2136 0.0000
F 27 5.9317 0.8250 0.0000
F 28 7.0341 0.8250 1.4289 0.0000
F 29 5.4538 0.8250 0.6315 1.6359 0.0000
ATOMIC CHARGES
C 1 0.1479607635
N 2 -0.2724781915
C 3 0.0520167958
C 4 0.0520167958
C 5 0.0050719175
C 6 0.1730853875
C 7 0.0348431897
O 8 -0.2913382313
C 9 0.0749678304
C 10 0.0749678304
C 11 0.0019221577
C 12 -0.0019418220
C 13 0.0051451489
C 14 0.0051451489
O 15 -0.2210965820
C 16 0.0038327082
C 17 0.1401460842
C 18 0.0711838653
C 19 0.0297282899
C 20 -0.0003028257
C 21 0.0297282899
F 22 -0.2041718297
C 23 0.0725505595
C 24 0.0254376174
C 25 0.0705836660
C 26 0.4185692189
F 27 -0.1658579278
F 28 -0.1658579278
F 29 -0.1658579278
BOND ANGLES
16 18 11 Car Car Car 119.702
18 11 5 Car Car Car 120.000
26 18 11 C3 Car Car 120.144
18 11 5 Car Car Car 120.000
17 21 13 Car Car Car 119.782
21 13 7 Car Car Car 119.782
9 2 10 C3 N3 C3 120.511
2 10 3 N3 C3 C3 120.403
11 18 16 Car Car Car 119.702
18 16 20 Car Car Car 119.300
26 18 16 C3 Car Car 120.154
18 16 20 Car Car Car 119.300
13 21 17 Car Car Car 119.782
21 17 19 Car Car Car 120.147
11 18 26 Car Car C3 120.144
18 26 27 Car C3 F 120.008
18 26 28 Car C3 F 119.998
18 26 29 Car C3 F 75.002
16 18 26 Car Car C3 120.154
18 26 27 Car C3 F 120.008
18 26 28 Car C3 F 119.998
18 26 29 Car C3 F 75.002
10 2 9 C3 N3 C3 120.511
2 9 4 N3 C3 C3 119.381
28 26 27 F C3 F 119.994
29 26 27 F C3 F 45.006
27 26 28 F C3 F 119.994
29 26 28 F C3 F 165.000
27 26 29 F C3 F 45.006
28 26 29 F C3 F 165.000
TORSION ANGLES
11 5 1 15 179.974
11 5 1 3 0.026
11 5 1 4 179.974
12 5 1 15 0.026
12 5 1 3 179.974
12 5 1 4 0.026
7 6 25 24 179.974
8 6 25 24 0.026
13 7 6 25 0.026
13 7 6 8 179.974
14 7 6 25 179.974
14 7 6 8 0.026
2 9 4 1 0.026
2 10 3 1 0.026
18 11 5 1 179.974
18 11 5 12 0.026
20 12 5 1 179.974
20 12 5 11 0.026
21 13 7 6 179.974
21 13 7 14 0.026
19 14 7 6 179.974
19 14 7 13 0.026
18 16 20 12 0.026
22 17 19 14 179.974
21 17 19 14 0.026
16 18 11 5 0.026
26 18 11 5 179.974
17 19 14 7 0.026
16 20 12 5 0.026
17 21 13 7 0.026
24 23 2 10 0.026
24 23 2 9 179.974
25 24 23 2 179.974
6 25 24 23 179.974
23 2 10 3 179.974
9 2 10 3 0.026
11 18 16 20 0.026
26 18 16 20 179.974
13 21 17 19 0.026
13 21 17 22 179.974
11 18 26 27 0.026
11 18 26 28 179.974
11 18 26 29 0.026
16 18 26 27 179.974
16 18 26 28 0.026
16 18 26 29 179.974
23 2 9 4 179.974
10 2 9 4 0.026
10 3 1 5 179.974
10 3 1 15 0.026
10 3 1 4 0.026
9 4 1 5 179.974
9 4 1 15 179.974
9 4 1 3 0.026
CHIRAL ATOMS
C 1 is chiral: counterclockwise
N 2 is chiral: counterclockwise
C 26 is chiral: counterclockwise
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