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4-(4-Trifluoromethyl-phenoxy)-piperidine 1HCl salt |
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ID: B204105 Supplier:BEYOND PHARMATECH CORPORATION LIMITED SMILES:C1CNCCC1Oc1ccc(cc1)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 1.0392 0.6000 0.0000
C 4 1.2001 1.0393 0.6001 0.0000
C 5 1.0393 1.2001 1.0393 0.6000 0.0000
C 6 0.6000 1.0392 1.2000 1.0393 0.6001 0.0000
O 7 1.0392 1.5874 1.8000 1.5875 1.0393 0.6000
C 8 1.6690 2.1709 2.2663 1.9059 1.3059 1.1322
C 9 1.8553 2.2381 2.1709 1.6879 1.1322 1.2564
C 10 2.4547 2.8200 2.7011 2.1708 1.6689 1.8553
C 11 2.8200 3.2557 3.2099 2.7128 2.1708 2.2381
C 12 2.7011 3.2099 3.2752 2.8536 2.2663 2.1709
C 13 2.1709 2.7129 2.8536 2.5059 1.9059 1.6879
C 14 3.4097 3.8257 3.7392 3.2120 2.7031 2.8216
F 15 3.8370 4.3626 4.4359 4.0015 3.4209 3.3254
F 16 4.6447 5.0332 4.8917 4.3317 3.8735 4.0507
F 17 3.4137 3.6558 3.3781 2.7832 2.4566 2.8265
O 7 C 8 C 9 C 10 C 11 C 12
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O 7 0.0000
C 8 0.6594 0.0000
C 9 1.0447 0.6000 0.0000
C 10 1.6109 1.0392 0.6000 0.0000
C 11 1.8553 1.2000 1.0392 0.6000 0.0000
C 12 1.6690 1.0392 1.2000 1.0392 0.6000 0.0000
C 13 1.1322 0.6000 1.0392 1.2000 1.0392 0.6000
C 14 2.4558 1.8010 1.5892 1.0414 0.6010 1.0388
F 15 2.7980 2.1937 2.3224 1.9880 1.3892 1.1614
F 16 3.7052 3.0509 2.8001 2.2134 1.8510 2.2122
F 17 2.7125 2.1908 1.6681 1.1583 1.3847 1.9835
C 13 C 14 F 15 F 16 F 17
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C 13 0.0000
C 14 1.5875 0.0000
F 15 1.6703 1.2500 0.0000
F 16 2.7991 1.2500 1.7677 0.0000
F 17 2.3185 1.2501 2.5000 1.7678 0.0000
ATOMIC CHARGES
C 1 0.0623413541
C 2 0.0924093139
N 3 -0.2177990600
C 4 0.0924093139
C 5 0.0623413541
C 6 0.1687806972
O 7 -0.4790752419
C 8 0.1383620434
C 9 0.0368387840
C 10 0.0069629526
C 11 0.0716195157
C 12 0.0069629526
C 13 0.0368387840
C 14 0.4185805517
F 15 -0.1658577719
F 16 -0.1658577719
F 17 -0.1658577719
BOND ANGLES
14 11 12 C3 Car Car 119.757
11 12 13 Car Car Car 119.999
12 11 14 Car Car C3 119.757
11 14 15 Car C3 F 90.242
11 14 16 Car C3 F 179.758
11 14 17 Car C3 F 89.756
7 6 1 O3 C3 C3 120.001
6 1 2 C3 C3 C3 120.001
1 6 7 C3 C3 O3 120.001
6 7 8 C3 O3 Car 127.991
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 90.002
15 14 17 F C3 F 179.974
16 14 17 F C3 F 90.002
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
9 10 11 14 179.974
10 11 12 13 0.026
14 11 12 13 179.974
11 12 13 8 0.026
12 13 8 7 179.974
12 13 8 9 0.026
10 11 14 15 179.974
10 11 14 16 0.026
10 11 14 17 0.026
12 11 14 15 0.026
12 11 14 16 179.974
12 11 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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