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Piperidin-4-yl-(2-trifluoromethyl-phenyl)-methanone 1HCl salt |
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ID: B204119 CAS:881391-41-9 Supplier:BEYOND PHARMATECH CORPORATION LIMITED SMILES:C1CNCCC1C(=O)c1ccccc1C(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 1.6805 2.1837 2.2806 1.9206 1.3206 1.1453
C 9 1.8633 2.2487 2.1838 1.7019 1.1453 1.2647
C 10 2.4625 2.8300 2.7132 2.1838 1.6805 1.8633
C 11 2.8300 3.2670 3.2227 2.7265 2.1838 2.2487
C 12 2.7132 3.2227 3.2891 2.8681 2.2806 2.1838
C 13 2.1837 2.7264 2.8681 2.5206 1.9206 1.7019
O 14 1.2071 1.8047 2.1984 2.1468 1.6760 1.1104
C 15 2.2585 2.8513 3.1264 2.8967 2.3156 1.9280
F 16 1.1645 1.7567 2.1750 2.1554 1.7077 1.1275
F 17 2.9316 3.5176 3.9395 3.8582 3.3327 2.8215
F 18 3.4600 4.0372 4.2360 3.9066 3.3066 3.0477
C 7 C 8 C 9 C 10 C 11 C 12
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C 7 0.0000
C 8 0.6685 0.0000
C 9 1.0463 0.6001 0.0000
C 10 1.6146 1.0393 0.6000 0.0000
C 11 1.8633 1.2001 1.0392 0.6000 0.0000
C 12 1.6805 1.0393 1.2000 1.0392 0.6000 0.0000
C 13 1.1453 0.6000 1.0393 1.2001 1.0393 0.6001
O 14 0.7163 1.1762 1.6992 2.2126 2.3238 1.9740
C 15 1.3298 1.1101 1.6748 1.9114 1.7116 1.1649
F 16 0.7885 1.2828 1.7940 2.3164 2.4374 2.0901
F 17 2.2938 2.3076 2.8981 3.1620 2.9195 2.3345
F 18 2.4578 1.9860 2.3488 2.2509 1.7445 1.2127
C 13 O 14 C 15 F 16 F 17 F 18
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C 13 0.0000
O 14 1.3741 0.0000
C 15 0.7129 1.1506 0.0000
F 16 1.4902 0.1161 1.2500 0.0000
F 17 1.9622 1.7414 1.2509 1.7684 0.0000
F 18 1.3860 2.3999 1.2501 2.5000 1.7684 0.0000
ATOMIC CHARGES
C 1 0.0265225484
C 2 0.0891408214
N 3 -0.2180260841
C 4 0.0891408214
C 5 0.0265225484
C 6 0.0647839922
C 7 0.1726613573
C 8 0.0385841559
C 9 0.0027902403
C 10 0.0000777281
C 11 -0.0000544870
C 12 0.0039425972
C 13 0.0741733110
O 14 -0.2913569308
C 15 0.4186666344
F 16 -0.1658564179
F 17 -0.1658564179
F 18 -0.1658564179
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 128.989
6 7 14 C3 C2 O2 114.762
14 7 8 O2 C2 Car 116.249
7 8 9 C2 Car Car 111.015
15 13 8 C3 Car Car 115.178
13 8 9 Car Car Car 119.996
8 13 15 Car Car C3 115.178
13 15 16 Car C3 F 94.823
13 15 17 Car C3 F 175.175
13 15 18 Car C3 F 85.179
8 7 14 Car C2 O2 116.249
17 15 16 F C3 F 90.002
18 15 16 F C3 F 179.974
16 15 17 F C3 F 90.002
18 15 17 F C3 F 89.996
16 15 18 F C3 F 179.974
17 15 18 F C3 F 89.996
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
10 11 12 13 0.026
11 12 13 8 0.026
11 12 13 15 179.974
12 13 8 7 179.974
12 13 8 9 0.026
15 13 8 7 0.026
15 13 8 9 179.974
12 13 15 16 179.974
12 13 15 17 0.026
12 13 15 18 0.026
8 13 15 16 0.026
8 13 15 17 179.974
8 13 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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