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4-(3-Trifluoromethyl-phenyl)-piperidine 1HCl salt |
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ID: B204130 Supplier:BEYOND PHARMATECH CORPORATION LIMITED SMILES:C1CNCCC1c1cccc(c1)C(F)(F)F FORMULA: C12H14F3N
MASS: 229.2415
EXACT MASS: 229.1078341
INTERATOMIC DISTANCES
C 1 C 2 N 3 C 4 C 5 C 6
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C 1 0.0000
C 2 0.4350 0.0000
N 3 0.7534 0.4350 0.0000
C 4 0.8700 0.7534 0.4350 0.0000
C 5 0.7534 0.8700 0.7534 0.4350 0.0000
C 6 0.4350 0.7534 0.8700 0.7534 0.4350 0.0000
C 7 0.8283 1.2633 1.5271 1.4692 1.1174 0.7158
C 8 0.7194 1.1127 1.2633 1.1104 0.7158 0.3933
C 9 1.1220 1.4726 1.5288 1.2633 0.8283 0.7194
C 10 1.4726 1.8592 1.9530 1.6982 1.2632 1.1126
C 11 1.5287 1.9530 2.1332 1.9517 1.5270 1.2632
C 12 1.2632 1.6982 1.9517 1.8564 1.4691 1.1103
C 13 1.9203 2.2727 2.2950 1.9725 1.5535 1.5204
F 14 2.6322 3.0574 3.2236 3.0026 2.5682 2.3563
F 15 3.1216 3.4301 3.3651 2.9767 2.6153 2.6984
F 16 1.8898 2.0266 1.8075 1.3752 1.1642 1.4817
C 7 C 8 C 9 C 10 C 11 C 12
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C 7 0.0000
C 8 0.4350 0.0000
C 9 0.7534 0.4350 0.0000
C 10 0.8699 0.7533 0.4349 0.0000
C 11 0.7533 0.8699 0.7533 0.4350 0.0000
C 12 0.4349 0.7533 0.8699 0.7534 0.4350 0.0000
C 13 1.3827 1.2110 0.8017 0.5139 0.8422 1.2382
F 14 1.8340 1.9647 1.7425 1.3100 1.1044 1.4295
F 15 2.6318 2.4367 2.0067 1.7621 2.0233 2.4504
F 16 1.8934 1.4825 1.1722 1.3918 1.8232 2.0366
C 13 F 14 F 15 F 16
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C 13 0.0000
F 14 1.2500 0.0000
F 15 1.2495 1.7674 0.0000
F 16 1.2501 2.5000 1.7674 0.0000
ATOMIC CHARGES
C 1 0.0231986639
C 2 0.0890319198
N 3 -0.2180289541
C 4 0.0890319198
C 5 0.0231986639
C 6 0.0251890863
C 7 -0.0042887046
C 8 -0.0224619331
C 9 -0.0004246514
C 10 0.0711082310
C 11 0.0038307529
C 12 -0.0003794401
C 13 0.4185682431
F 14 -0.1658579325
F 15 -0.1658579325
F 16 -0.1658579325
BOND ANGLES
8 6 1 Car C3 C3 120.497
6 1 2 C3 C3 C3 120.001
13 10 11 C3 Car Car 124.924
10 11 12 Car Car Car 119.997
1 6 8 C3 C3 Car 120.497
6 8 9 C3 Car Car 120.497
11 10 13 Car Car C3 124.924
10 13 14 Car C3 F 85.073
10 13 15 Car C3 F 175.076
10 13 16 Car C3 F 94.924
15 13 14 F C3 F 90.003
16 13 14 F C3 F 179.974
14 13 15 F C3 F 90.003
16 13 15 F C3 F 90.000
14 13 16 F C3 F 179.974
15 13 16 F C3 F 90.000
TORSION ANGLES
8 6 1 2 179.974
5 6 1 2 0.026
12 7 8 9 0.026
12 7 8 6 179.974
7 8 9 10 0.026
6 8 9 10 179.974
8 9 10 11 0.026
8 9 10 13 179.974
9 10 11 12 0.026
13 10 11 12 179.974
10 11 12 7 0.026
11 12 7 8 0.026
1 6 8 7 0.026
1 6 8 9 179.974
5 6 8 7 179.974
5 6 8 9 0.026
9 10 13 14 179.974
9 10 13 15 179.974
9 10 13 16 0.026
11 10 13 14 0.026
11 10 13 15 0.026
11 10 13 16 179.974
6 1 2 3 0.026
1 2 3 4 0.026
2 3 4 5 0.026
3 4 5 6 0.026
4 5 6 1 0.026
4 5 6 8 179.974
CHIRAL ATOMS
C 6 is chiral: counterclockwise
C 13 is chiral: counterclockwise
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