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6-Amino-2-trifluoromethyl-6,7,8,9-tetrahydro-5H-benzocyclohepten-5-ol 1HCl salt |
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ID: B204039 Supplier:BEYOND PHARMATECH CORPORATION LIMITED SMILES:c1c(cc2c(c1)C(C(CCC2)N)O)C(F)(F)F FORMULA: C12H14F3NO
MASS: 245.2409
EXACT MASS: 245.1027487
INTERATOMIC DISTANCES
C 1 C 2 C 3 C 4 C 5 C 6
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C 1 0.0000
C 2 0.6000 0.0000
C 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
C 7 1.7956 1.5541 0.9916 0.6000 1.0812 1.6128
C 8 2.2557 2.1071 1.5748 1.0811 1.3481 1.9435
C 9 2.3726 2.3726 1.9297 1.3481 1.3481 1.9297
C 10 2.1071 2.2558 1.9436 1.3482 1.0811 1.5748
C 11 1.5541 1.7956 1.6128 1.0812 0.6000 0.9916
O 12 1.6763 2.0787 2.0464 1.5948 1.0161 1.0797
N 13 2.5674 2.7935 2.5269 1.9377 1.5947 1.9904
C 14 1.0402 0.6017 1.0412 1.5895 1.8018 1.5887
F 15 1.9871 1.7968 2.2912 2.8269 2.9515 2.5864
F 16 0.6281 1.0838 1.6268 1.8273 1.5997 1.0424
F 17 1.1578 0.7878 0.2088 0.4320 0.9522 1.2180
C 7 C 8 C 9 C 10 C 11 O 12
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C 7 0.0000
C 8 0.6000 0.0000
C 9 1.0811 0.5999 0.0000
C 10 1.3482 1.0811 0.6000 0.0000
C 11 1.3482 1.3481 1.0811 0.5999 0.0000
O 12 1.9378 1.9377 1.5948 1.0161 0.6001 0.0000
N 13 1.9377 1.5947 1.0161 0.6000 1.0160 1.1207
C 14 2.0314 2.6156 2.9371 2.8528 2.3967 2.6557
F 15 3.2808 3.8654 4.1686 4.0297 3.5188 3.6546
F 16 2.4237 2.8732 2.9478 2.6172 2.0301 1.9918
F 17 0.7835 1.3662 1.7324 1.7787 1.4939 1.9683
N 13 C 14 F 15 F 16 F 17
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N 13 0.0000
C 14 3.3949 0.0000
F 15 4.5343 1.2500 0.0000
F 16 3.0106 1.2500 1.7678 0.0000
F 17 2.3697 1.2500 2.5000 1.7678 0.0000
ATOMIC CHARGES
C 1 0.0035866152
C 2 0.0710907173
C 3 -0.0006492923
C 4 -0.0237914922
C 5 0.0051683727
C 6 -0.0021616115
C 7 0.0261546248
C 8 0.0062478387
C 9 0.0223263555
C 10 0.1263081453
C 11 0.1913337456
O 12 -0.2167438807
N 13 -0.1298643410
C 14 0.4185680037
F 15 -0.1658579337
F 16 -0.1658579337
F 17 -0.1658579337
BOND ANGLES
13 10 11 N3 C3 C3 115.715
10 11 5 C3 C3 Car 128.571
10 11 12 C3 C3 O3 115.722
12 11 5 O3 C3 Car 115.707
11 5 6 C3 Car Car 111.432
5 11 12 Car C3 O3 115.707
11 10 13 C3 C3 N3 115.715
3 2 14 Car Car C3 120.094
2 14 15 Car C3 F 150.094
2 14 16 Car C3 F 60.094
2 14 17 Car C3 F 29.906
14 2 3 C3 Car Car 120.094
2 3 4 Car Car Car 120.003
7 4 5 C3 Car Car 128.572
4 5 6 Car Car Car 119.996
5 4 7 Car Car C3 128.572
4 7 8 Car C3 C3 128.562
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
7 8 9 10 0.026
8 9 10 11 0.026
8 9 10 13 179.974
9 10 11 5 0.026
9 10 11 12 179.974
13 10 11 5 179.974
13 10 11 12 0.026
10 11 5 4 0.026
10 11 5 6 179.974
12 11 5 4 179.974
12 11 5 6 0.026
1 2 14 15 0.026
1 2 14 16 0.026
1 2 14 17 179.974
3 2 14 15 179.974
3 2 14 16 179.974
3 2 14 17 0.026
6 1 2 14 179.974
6 1 2 3 0.026
14 2 3 4 179.974
1 2 3 4 0.026
2 3 4 5 0.026
2 3 4 7 179.974
3 4 5 11 179.974
3 4 5 6 0.026
7 4 5 11 0.026
7 4 5 6 179.974
11 5 6 1 179.974
4 5 6 1 0.026
5 6 1 2 0.026
3 4 7 8 179.974
5 4 7 8 0.026
4 7 8 9 0.026
CHIRAL ATOMS
C 10 is chiral: counterclockwise
C 11 is chiral: counterclockwise
C 14 is chiral: counterclockwise
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