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4-(2-Trifluoromethyl-phenyl)-piperidine 1HCl salt |
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ID: B204131 Supplier:BEYOND PHARMATECH CORPORATION LIMITED SMILES:C1CNCCC1c1ccccc1C(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 0.4349 0.0000
N 3 0.7533 0.4350 0.0000
C 4 0.8699 0.7534 0.4350 0.0000
C 5 0.7534 0.8699 0.7533 0.4349 0.0000
C 6 0.4350 0.7533 0.8699 0.7533 0.4350 0.0000
C 7 0.8283 1.2632 1.5270 1.4691 1.1174 0.7158
C 8 0.7194 1.1126 1.2632 1.1103 0.7158 0.3933
C 9 1.1220 1.4726 1.5287 1.2632 0.8283 0.7194
C 10 1.4726 1.8592 1.9530 1.6982 1.2633 1.1127
C 11 1.5288 1.9530 2.1332 1.9517 1.5271 1.2633
C 12 1.2633 1.6982 1.9517 1.8564 1.4692 1.1104
C 13 1.4142 1.6491 1.5499 1.1683 0.8032 0.9811
F 14 2.5452 2.8529 2.7968 2.4172 2.0449 2.1210
F 15 2.3613 2.3980 2.0839 1.6613 1.6079 1.9983
F 16 0.8042 0.6519 0.3279 0.1092 0.4834 0.7424
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 0.8700 0.7534 0.4350 0.0000
C 11 0.7534 0.8700 0.7534 0.4350 0.0000
C 12 0.4350 0.7534 0.8700 0.7534 0.4350 0.0000
C 13 1.2910 0.8957 0.5630 0.8343 1.2492 1.4303
F 14 2.0850 1.8662 1.4338 1.2219 1.5354 1.9454
F 15 2.5046 2.0781 1.8133 2.0524 2.4833 2.6828
F 16 1.4529 1.1165 1.3050 1.7389 1.9719 1.8525
C 13 F 14 F 15 F 16
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C 13 0.0000
F 14 1.2500 0.0000
F 15 1.2533 1.7701 0.0000
F 16 1.2500 2.4999 1.7701 0.0000
ATOMIC CHARGES
C 1 0.0231920483
C 2 0.0890318030
N 3 -0.2180289552
C 4 0.0890318030
C 5 0.0231920483
C 6 0.0251511893
C 7 -0.0043255765
C 8 -0.0185121763
C 9 0.0674699635
C 10 0.0035327703
C 11 -0.0000768492
C 12 -0.0003357907
C 13 0.4182860464
F 14 -0.1658694414
F 15 -0.1658694414
F 16 -0.1658694414
BOND ANGLES
8 6 1 Car C3 C3 120.497
6 1 2 C3 C3 C3 120.001
13 9 10 C3 Car Car 112.803
9 10 11 Car Car Car 120.001
1 6 8 C3 C3 Car 120.497
6 8 9 C3 Car Car 120.497
10 9 13 Car Car C3 112.803
9 13 14 Car C3 F 97.198
9 13 15 Car C3 F 172.801
9 13 16 Car C3 F 82.802
15 13 14 F C3 F 90.001
16 13 14 F C3 F 179.974
14 13 15 F C3 F 90.001
16 13 15 F C3 F 89.999
14 13 16 F C3 F 179.974
15 13 16 F C3 F 89.999
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
7 8 9 13 179.974
6 8 9 10 179.974
6 8 9 13 0.026
8 9 10 11 0.026
13 9 10 11 179.974
9 10 11 12 0.026
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
8 9 13 14 179.974
8 9 13 15 0.026
8 9 13 16 0.026
10 9 13 14 0.026
10 9 13 15 179.974
10 9 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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