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Piperidin-4-yl-(4-trifluoromethyl-phenyl)-methanone 1HCl salt |
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ID: B204117 CAS:149452-44-8 Supplier:BEYOND PHARMATECH CORPORATION LIMITED SMILES:C1CNCCC1C(=O)c1ccc(cc1)C(F)(F)F FORMULA: C13H14F3NO
MASS: 257.2516
EXACT MASS: 257.1027487
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 1.2000 1.0392 0.6000 0.0000
C 5 1.0392 1.2000 1.0392 0.6000 0.0000
C 6 0.6000 1.0392 1.2000 1.0392 0.6000 0.0000
C 7 1.0392 1.5874 1.8000 1.5874 1.0392 0.6000
C 8 1.6688 2.1707 2.2662 1.9058 1.3058 1.1321
C 9 1.8552 2.2380 2.1708 1.6878 1.1321 1.2563
C 10 2.4546 2.8200 2.7011 2.1708 1.6689 1.8552
C 11 2.8200 3.2556 3.2098 2.7128 2.1708 2.2380
C 12 2.7011 3.2098 3.2751 2.8535 2.2662 2.1708
C 13 2.1707 2.7127 2.8535 2.5058 1.9058 1.6878
O 14 1.3072 1.9067 2.2806 2.1999 1.7067 1.1607
C 15 3.4077 3.8237 3.7372 3.2100 2.7011 2.8195
F 16 3.8350 4.3606 4.4339 3.9997 3.4190 3.3234
F 17 4.6427 5.0312 4.8897 4.3297 3.8715 4.0487
F 18 3.4120 3.6539 3.3761 2.7813 2.4548 2.8248
C 7 C 8 C 9 C 10 C 11 C 12
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C 7 0.0000
C 8 0.6593 0.0000
C 9 1.0447 0.6001 0.0000
C 10 1.6109 1.0393 0.6000 0.0000
C 11 1.8552 1.2001 1.0392 0.6000 0.0000
C 12 1.6689 1.0393 1.2000 1.0392 0.6000 0.0000
C 13 1.1321 0.6000 1.0393 1.2001 1.0393 0.6001
O 14 0.7073 1.0989 1.6462 2.1382 2.2208 1.8520
C 15 2.4538 1.7992 1.5872 1.0394 0.5991 1.0375
F 16 2.7960 2.1918 2.3207 1.9866 1.3878 1.1596
F 17 3.7032 3.0491 2.7981 2.2115 1.8491 2.2105
F 18 2.7111 2.1897 1.6667 1.1572 1.3845 1.9833
C 13 O 14 C 15 F 16 F 17 F 18
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C 13 0.0000
O 14 1.2520 0.0000
C 15 1.5861 2.8048 0.0000
F 16 1.6684 2.8391 1.2500 0.0000
F 17 2.7975 4.0381 1.2500 1.7677 0.0000
F 18 2.3179 3.2861 1.2501 2.5000 1.7678 0.0000
ATOMIC CHARGES
C 1 0.0265226725
C 2 0.0891408219
N 3 -0.2180260841
C 4 0.0891408219
C 5 0.0265226725
C 6 0.0647908848
C 7 0.1727037751
C 8 0.0346758549
C 9 0.0027837811
C 10 0.0039418119
C 11 0.0714227917
C 12 0.0039418119
C 13 0.0027837811
O 14 -0.2913500490
C 15 0.4185780043
F 16 -0.1658577842
F 17 -0.1658577842
F 18 -0.1658577842
BOND ANGLES
7 6 1 C2 C3 C3 120.001
6 1 2 C3 C3 C3 120.001
1 6 7 C3 C3 C2 120.001
6 7 8 C3 C2 Car 127.989
6 7 14 C3 C2 O2 125.011
14 7 8 O2 C2 Car 106.999
7 8 9 C2 Car Car 112.015
15 11 12 C3 Car Car 119.818
11 12 13 Car Car Car 120.003
12 11 15 Car Car C3 119.818
11 15 16 Car C3 F 90.181
11 15 17 Car C3 F 179.819
11 15 18 Car C3 F 89.817
8 7 14 Car C2 O2 106.999
17 15 16 F C3 F 90.000
18 15 16 F C3 F 179.974
16 15 17 F C3 F 90.000
18 15 17 F C3 F 90.002
16 15 18 F C3 F 179.974
17 15 18 F C3 F 90.002
TORSION ANGLES
7 6 1 2 179.974
5 6 1 2 0.026
1 6 7 8 179.974
1 6 7 14 0.026
5 6 7 8 0.026
5 6 7 14 179.974
6 7 8 9 0.026
6 7 8 13 179.974
14 7 8 9 179.974
14 7 8 13 0.026
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 15 179.974
10 11 12 13 0.026
15 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 15 16 179.974
10 11 15 17 0.026
10 11 15 18 0.026
12 11 15 16 0.026
12 11 15 17 179.974
12 11 15 18 179.974
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
CHIRAL ATOMS
C 6 is chiral: counterclockwise
C 15 is chiral: counterclockwise
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