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4-(3-Trifluoromethyl-phenoxy)-piperidine 1HCl salt |
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ID: B204106 CAS:28033-33-2 Supplier:BEYOND PHARMATECH CORPORATION LIMITED SMILES:C1CNCCC1Oc1cccc(c1)C(F)(F)F FORMULA: C12H14F3NO
MASS: 245.2409
EXACT MASS: 245.1027487
INTERATOMIC DISTANCES
C 1 C 2 N 3 C 4 C 5 C 6
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C 1 0.0000
C 2 0.6000 0.0000
N 3 1.0393 0.6001 0.0000
C 4 1.2001 1.0393 0.6000 0.0000
C 5 1.0393 1.2001 1.0392 0.6000 0.0000
C 6 0.6001 1.0393 1.2000 1.0392 0.6000 0.0000
O 7 1.0393 1.5875 1.8000 1.5874 1.0392 0.6000
C 8 1.5875 2.0785 2.1633 1.8000 1.2000 1.0392
C 9 1.8000 2.1634 2.0784 1.5874 1.0392 1.2000
C 10 2.4000 2.7496 2.6153 2.0784 1.5874 1.8000
C 11 2.7496 3.1749 3.1177 2.6153 2.0784 2.1633
C 12 2.6154 3.1177 3.1749 2.7495 2.1633 2.0784
C 13 2.0785 2.6154 2.7495 2.4000 1.8000 1.5874
C 14 3.0892 3.6199 3.7154 3.3083 2.7173 2.5852
F 15 2.6851 3.2818 3.5736 3.3481 2.7656 2.3767
F 16 4.2159 4.7786 4.9280 4.5470 3.9515 3.7635
F 17 3.8732 4.3084 4.2384 3.7155 3.2007 3.2928
O 7 C 8 C 9 C 10 C 11 C 12
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O 7 0.0000
C 8 0.6000 0.0000
C 9 1.0392 0.6000 0.0000
C 10 1.5874 1.0392 0.6000 0.0000
C 11 1.8000 1.2000 1.0392 0.6000 0.0000
C 12 1.5874 1.0392 1.2000 1.0392 0.6000 0.0000
C 13 1.0392 0.6000 1.0392 1.2000 1.0392 0.6000
C 14 2.0499 1.5564 1.7673 1.5568 1.0113 0.5673
F 15 1.7799 1.6393 2.1650 2.2992 1.9712 1.3732
F 16 3.1911 2.7664 3.0173 2.7666 2.1802 1.8173
F 17 2.8916 2.2984 2.1644 1.6388 1.1336 1.3723
C 13 C 14 F 15 F 16 F 17
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C 13 0.0000
C 14 1.0108 0.0000
F 15 1.1342 1.2500 0.0000
F 16 2.1800 1.2500 1.7678 0.0000
F 17 1.9703 1.2500 2.5000 1.7678 0.0000
ATOMIC CHARGES
C 1 0.0623413533
C 2 0.0924093139
N 3 -0.2177990600
C 4 0.0924093139
C 5 0.0623413533
C 6 0.1687805293
O 7 -0.4790817922
C 8 0.1383256537
C 9 0.0368818443
C 10 0.0030554800
C 11 0.0040531415
C 12 0.0744283816
C 13 0.0407472161
C 14 0.4186760614
F 15 -0.1658562634
F 16 -0.1658562634
F 17 -0.1658562634
BOND ANGLES
14 12 13 C3 Car Car 119.950
12 13 8 Car Car Car 120.001
13 12 14 Car Car C3 119.950
12 14 15 Car C3 F 90.050
12 14 16 Car C3 F 179.974
12 14 17 Car C3 F 89.950
7 6 1 O3 C3 C3 119.996
6 1 2 C3 C3 C3 119.996
1 6 7 C3 C3 O3 119.996
6 7 8 C3 O3 Car 120.001
16 14 15 F C3 F 90.000
17 14 15 F C3 F 179.974
15 14 16 F C3 F 90.000
17 14 16 F C3 F 90.000
15 14 17 F C3 F 179.974
16 14 17 F C3 F 90.000
TORSION ANGLES
6 7 8 9 0.026
6 7 8 13 179.974
7 8 9 10 179.974
13 8 9 10 0.026
8 9 10 11 0.026
9 10 11 12 0.026
10 11 12 13 0.026
10 11 12 14 179.974
11 12 13 8 0.026
14 12 13 8 179.974
12 13 8 7 179.974
12 13 8 9 0.026
11 12 14 15 179.974
11 12 14 16 0.026
11 12 14 17 0.026
13 12 14 15 0.026
13 12 14 16 179.974
13 12 14 17 179.974
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 7 179.974
5 6 1 2 0.026
7 6 1 2 179.974
5 6 7 8 0.026
1 6 7 8 179.974
CHIRAL ATOMS
C 6 is chiral: counterclockwise
C 14 is chiral: counterclockwise
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