|
6-Amino-4-trifluoromethyl-6,7,8,9-tetrahydro-5H-benzocyclohepten-5-ol 1HCl salt |
|
|
|
ID: B204047 Supplier:BEYOND PHARMATECH CORPORATION LIMITED SMILES:c1ccc2c(c1C(F)(F)F)C(C(CCC2)N)O FORMULA: C12H14F3NO
MASS: 245.2409
EXACT MASS: 245.1027487
INTERATOMIC DISTANCES
C 1 C 2 C 3 C 4 C 5 C 6
------------------------------------------------------------------
C 1 0.0000
C 2 0.5315 0.0000
C 3 0.9205 0.5315 0.0000
C 4 1.0630 0.9206 0.5315 0.0000
C 5 0.9206 1.0630 0.9205 0.5315 0.0000
C 6 0.5315 0.9206 1.0630 0.9206 0.5315 0.0000
C 7 1.5905 1.3766 0.8783 0.5315 0.9577 1.4286
C 8 1.9982 1.8665 1.3950 0.9577 1.1942 1.7217
C 9 2.1018 2.1018 1.7093 1.1943 1.1942 1.7093
C 10 1.8665 1.9982 1.7216 1.1942 0.9577 1.3950
C 11 1.3766 1.5905 1.4286 0.9577 0.5315 0.8783
N 12 2.2742 2.4745 2.2383 1.7165 1.4126 1.7631
O 13 1.6987 2.0164 1.9295 1.4833 1.0098 1.1671
C 14 0.9205 1.4062 1.5946 1.4065 0.9210 0.5316
F 15 0.8006 1.3308 1.6809 1.6583 1.2728 0.7519
F 16 1.4060 1.9162 2.1259 1.9164 1.4063 1.0629
F 17 1.2721 1.6578 1.6806 1.3308 0.8005 0.7512
C 7 C 8 C 9 C 10 C 11 N 12
------------------------------------------------------------------
C 7 0.0000
C 8 0.5315 0.0000
C 9 0.9578 0.5315 0.0000
C 10 1.1943 0.9577 0.5314 0.0000
C 11 1.1943 1.1943 0.9577 0.5315 0.0000
N 12 1.7165 1.4127 0.9001 0.5315 0.9000 0.0000
O 13 1.7132 1.6343 1.2676 0.7375 0.5315 0.7440
C 14 1.8774 2.0790 1.9419 1.5120 0.9925 1.7340
F 15 2.1766 2.4670 2.4041 2.0124 1.4826 2.2633
F 16 2.3603 2.4986 2.2766 1.7858 1.3276 1.8624
F 17 1.6958 1.7672 1.5253 1.0424 0.5798 1.2064
O 13 C 14 F 15 F 16 F 17
-------------------------------------------------------
O 13 0.0000
C 14 1.0150 0.0000
F 15 1.5458 0.5312 0.0000
F 16 1.1235 0.5313 0.7513 0.0000
F 17 0.4849 0.5313 1.0625 0.7514 0.0000
ATOMIC CHARGES
C 1 0.0035917660
C 2 -0.0003972197
C 3 -0.0045132406
C 4 -0.0237849491
C 5 0.0090800558
C 6 0.0695696859
C 7 0.0261547399
C 8 0.0062478386
C 9 0.0223262288
C 10 0.1263012897
C 11 0.1912917569
N 12 -0.1298644681
O 13 -0.2167509539
C 14 0.4183527279
F 15 -0.1658684194
F 16 -0.1658684194
F 17 -0.1658684194
BOND ANGLES
14 6 1 C3 Car Car 119.950
6 1 2 Car Car Car 120.004
5 4 7 Car Car C3 128.576
4 7 8 Car C3 C3 128.565
12 10 11 N3 C3 C3 115.701
10 11 5 C3 C3 Car 128.565
10 11 13 C3 C3 O3 87.856
13 11 5 O3 C3 Car 143.579
11 5 6 C3 Car Car 111.420
11 10 12 C3 C3 N3 115.701
1 6 14 Car Car C3 119.950
6 14 15 Car C3 F 90.054
6 14 16 Car C3 F 179.974
6 14 17 Car C3 F 89.946
5 11 13 Car C3 O3 143.579
7 4 5 C3 Car Car 128.576
4 5 6 Car Car Car 120.004
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
14 6 1 2 179.974
5 6 1 2 0.026
3 4 7 8 179.974
5 4 7 8 0.026
4 7 8 9 0.026
7 8 9 10 0.026
8 9 10 11 0.026
8 9 10 12 179.974
9 10 11 5 0.026
9 10 11 13 179.974
12 10 11 5 179.974
12 10 11 13 0.026
10 11 5 4 0.026
10 11 5 6 179.974
13 11 5 4 179.974
13 11 5 6 0.026
1 6 14 15 0.026
1 6 14 16 179.974
1 6 14 17 179.974
5 6 14 15 179.974
5 6 14 16 0.026
5 6 14 17 0.026
6 1 2 3 0.026
1 2 3 4 0.026
2 3 4 7 179.974
2 3 4 5 0.026
7 4 5 11 0.026
7 4 5 6 179.974
3 4 5 11 179.974
3 4 5 6 0.026
11 5 6 1 179.974
11 5 6 14 0.026
4 5 6 1 0.026
4 5 6 14 179.974
CHIRAL ATOMS
C 10 is chiral: counterclockwise
C 11 is chiral: counterclockwise
C 14 is chiral: counterclockwise
|