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4-(3,4-Difluoro-phenyl)-piperidine 1HCl salt |
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ID: B204128 CAS:721958-67-4 Supplier:BEYOND PHARMATECH CORPORATION LIMITED SMILES:c1(cc(ccc1F)C1CCNCC1)F FORMULA: C11H13F2N
MASS: 197.2244
EXACT MASS: 197.1016059
INTERATOMIC DISTANCES
C 1 C 2 C 3 C 4 N 5 C 6
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C 1 0.0000
C 2 0.7504 0.0000
C 3 0.4333 0.4331 0.0000
C 4 0.4331 0.8667 0.7504 0.0000
N 5 1.9497 1.2625 1.5270 2.1292 0.0000
C 6 0.8662 0.4331 0.7500 0.7504 1.5250 0.0000
C 7 0.7500 0.7504 0.8662 0.4331 1.9481 0.4333
C 8 1.1124 0.3958 0.7204 1.2625 0.8667 0.7160
F 9 0.4920 1.1909 0.7859 0.8167 2.2820 1.3574
F 10 0.7289 1.2750 1.1228 0.4083 2.5375 1.1228
C 11 1.6958 1.1110 1.2625 1.9489 0.4368 1.4685
C 12 1.8560 1.1124 1.4706 1.9497 0.4331 1.2625
C 13 1.2625 0.7182 0.8292 1.5260 0.7525 1.1181
C 14 1.4706 0.7204 1.1209 1.5270 0.7504 0.8292
C 7 C 8 F 9 F 10 C 11 C 12
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C 7 0.0000
C 8 1.1096 0.0000
F 9 1.2112 1.5059 0.0000
F 10 0.7289 1.6708 0.9131 0.0000
C 11 1.8542 0.7525 1.9628 2.3509 0.0000
C 12 1.6958 0.7504 2.2556 2.3516 0.7542 0.0000
C 13 1.4685 0.4368 1.5437 1.9244 0.4333 0.8698
C 14 1.2625 0.4331 1.9022 1.9252 0.8698 0.4333
C 13 C 14
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C 13 0.0000
C 14 0.7542 0.0000
ATOMIC CHARGES
C 1 0.1670683277
C 2 -0.0200349458
C 3 0.0276923568
C 4 0.1673617402
N 5 -0.2180289541
C 6 -0.0018250502
C 7 0.0316423064
C 8 0.0252694336
F 9 -0.2018093890
F 10 -0.2017991081
C 11 0.0890319241
C 12 0.0890319241
C 13 0.0231997172
C 14 0.0231997172
BOND ANGLES
6 2 3 Car Car Car 119.956
2 3 1 Car Car Car 120.022
5 11 13 N3 C3 C3 119.747
11 13 8 C3 C3 C3 119.747
3 2 6 Car Car Car 119.956
2 6 7 Car Car Car 120.022
13 11 5 C3 C3 N3 119.747
11 5 12 C3 N3 C3 120.231
TORSION ANGLES
8 2 3 1 179.974
6 2 3 1 0.026
2 3 1 4 0.026
2 3 1 9 179.974
7 4 1 3 0.026
7 4 1 9 179.974
10 4 1 3 179.974
10 4 1 9 0.026
11 5 12 14 0.026
2 6 7 4 0.026
6 7 4 1 0.026
6 7 4 10 179.974
13 8 2 3 0.026
13 8 2 6 179.974
14 8 2 3 179.974
14 8 2 6 0.026
5 11 13 8 0.026
5 12 14 8 0.026
11 13 8 2 179.974
11 13 8 14 0.026
12 14 8 2 179.974
12 14 8 13 0.026
3 2 6 7 0.026
8 2 6 7 179.974
13 11 5 12 0.026
CHIRAL ATOMS
C 8 is chiral: counterclockwise
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