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4-(4-Fluoro-phenoxy)-piperidine 1HCl salt |
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ID: B204103 CAS:3202-34-4 Supplier:BEYOND PHARMATECH CORPORATION LIMITED SMILES:N1CCC(Oc2ccc(F)cc2)CC1 FORMULA: C11H14FNO
MASS: 195.2334
EXACT MASS: 195.1059423
INTERATOMIC DISTANCES
N 1 O 2 C 3 C 4 C 5 F 6
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N 1 0.0000
O 2 1.8000 0.0000
C 3 2.1636 0.6010 0.0000
C 4 3.1174 1.7995 1.1985 0.0000
C 5 1.2000 0.6000 1.0398 2.1629 0.0000
F 6 3.7708 2.5365 1.9355 0.7370 2.8825 0.0000
C 7 2.7498 1.0398 0.6000 1.0375 1.5878 1.7179
C 8 2.0796 1.0416 0.6010 1.0378 1.2021 1.7134
C 9 2.6150 1.5869 1.0375 0.6000 1.7995 1.1568
C 10 3.1757 1.5890 1.0398 0.5975 2.0796 1.1601
C 11 1.0398 1.0398 1.2000 2.0776 0.6010 2.7379
C 12 1.0399 1.0399 1.5891 2.7501 0.6011 3.4756
C 13 0.6011 1.5879 2.0797 3.1754 1.0399 3.8775
C 14 0.6010 1.5878 1.8000 2.6147 1.0398 3.2328
C 7 C 8 C 9 C 10 C 11 C 12
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C 7 0.0000
C 8 1.0398 0.0000
C 9 1.1985 0.5975 0.0000
C 10 0.6010 1.2000 1.0378 0.0000
C 11 1.8000 1.0398 1.5863 2.1636 0.0000
C 12 2.0797 1.8032 2.4006 2.6175 1.0417 0.0000
C 13 2.6163 2.1660 2.7501 3.1195 1.2021 0.6000
C 14 2.4000 1.5878 2.0776 2.7498 0.6000 1.2021
C 13 C 14
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C 13 0.0000
C 14 1.0417 0.0000
ATOMIC CHARGES
N 1 -0.2177990600
O 2 -0.4790731321
C 3 0.1385191955
C 4 0.1403441984
C 5 0.1687807098
F 6 -0.2041691691
C 7 0.0391992388
C 8 0.0391992388
C 9 0.0327487220
C 10 0.0327487220
C 11 0.0623413541
C 12 0.0623413541
C 13 0.0924093139
C 14 0.0924093139
BOND ANGLES
9 4 10 Car Car Car 120.140
4 10 7 Car Car Car 119.917
5 12 13 C3 C3 C3 119.939
12 13 1 C3 C3 N3 119.939
13 12 5 C3 C3 C3 119.939
12 5 11 C3 C3 C3 120.118
10 4 9 Car Car Car 120.140
4 9 8 Car Car Car 120.140
TORSION ANGLES
3 2 5 11 0.026
3 2 5 12 179.974
7 3 2 5 179.974
8 3 2 5 0.026
6 4 10 7 179.974
9 4 10 7 0.026
2 5 11 14 179.974
12 5 11 14 0.026
10 7 3 2 179.974
10 7 3 8 0.026
9 8 3 2 179.974
9 8 3 7 0.026
4 9 8 3 0.026
4 10 7 3 0.026
5 11 14 1 0.026
5 12 13 1 0.026
12 13 1 14 0.026
11 14 1 13 0.026
13 12 5 2 179.974
13 12 5 11 0.026
10 4 9 8 0.026
6 4 9 8 179.974
CHIRAL ATOMS
C 5 is chiral: counterclockwise
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