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4-(4-Trifluoromethyl-phenyl)-piperidine 1HCl salt |
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ID: B204129 CAS:67259-63-6 Supplier:BEYOND PHARMATECH CORPORATION LIMITED SMILES:C1CNCCC1c1ccc(cc1)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 1.8593 1.9531 1.6983 1.2633 1.1127
C 11 1.5288 1.9531 2.1333 1.9518 1.5271 1.2633
C 12 1.2633 1.6983 1.9518 1.8565 1.4692 1.1104
C 13 1.9475 2.3757 2.5627 2.3748 1.9465 1.6927
F 14 2.0992 2.5016 2.8501 2.8526 2.5072 2.1026
F 15 3.1829 3.6152 3.8127 3.6146 3.1823 2.9427
F 16 2.5107 2.8557 2.8525 2.5035 2.1015 2.1058
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 1.1454 1.2994 1.1458 0.7489 0.4294 0.7482
F 14 1.3908 1.8035 1.9542 1.7513 1.3224 1.0874
F 15 2.3620 2.5494 2.3622 1.9341 1.6794 1.9338
F 16 1.9530 1.8026 1.3899 1.0862 1.3210 1.7500
C 13 F 14 F 15 F 16
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C 13 0.0000
F 14 1.2500 0.0000
F 15 1.2500 1.7678 0.0000
F 16 1.2500 2.5000 1.7678 0.0000
ATOMIC CHARGES
C 1 0.0231987774
C 2 0.0890319203
N 3 -0.2180289541
C 4 0.0890319203
C 5 0.0231987774
C 6 0.0251954281
C 7 -0.0043323727
C 8 -0.0224246876
C 9 -0.0043323727
C 10 0.0035282141
C 11 0.0714007457
C 12 0.0035282141
C 13 0.4185777457
F 14 -0.1658577853
F 15 -0.1658577853
F 16 -0.1658577853
BOND ANGLES
8 6 1 Car C3 C3 120.497
6 1 2 C3 C3 C3 120.001
13 11 12 C3 Car Car 119.908
11 12 7 Car Car Car 120.001
1 6 8 C3 C3 Car 120.497
6 8 9 C3 Car Car 120.497
12 11 13 Car Car C3 119.908
11 13 14 Car C3 F 90.093
11 13 15 Car C3 F 179.907
11 13 16 Car C3 F 89.907
15 13 14 F C3 F 90.000
16 13 14 F C3 F 179.974
14 13 15 F C3 F 90.000
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
9 10 11 12 0.026
9 10 11 13 179.974
10 11 12 7 0.026
13 11 12 7 179.974
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
10 11 13 14 179.974
10 11 13 15 0.026
10 11 13 16 0.026
12 11 13 14 0.026
12 11 13 15 179.974
12 11 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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