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6-Amino-3-trifluoromethyl-6,7,8,9-tetrahydro-5H-benzocyclohepten-5-ol 1HCl salt |
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ID: B204057 Supplier:BEYOND PHARMATECH CORPORATION LIMITED SMILES:c1(ccc2c(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 0.5315 0.0000
C 3 0.9205 0.5314 0.0000
C 4 1.0629 0.9205 0.5315 0.0000
C 5 0.9205 1.0629 0.9205 0.5315 0.0000
C 6 0.5314 0.9206 1.0630 0.9206 0.5315 0.0000
C 7 1.5905 1.3766 0.8784 0.5316 0.9578 1.4287
C 8 1.9981 1.8664 1.3950 0.9577 1.1942 1.7217
C 9 2.1018 2.1018 1.7094 1.1944 1.1943 1.7094
C 10 1.8664 1.9981 1.7216 1.1942 0.9577 1.3950
C 11 1.3766 1.5905 1.4286 0.9578 0.5316 0.8784
N 12 2.2742 2.4745 2.2383 1.7165 1.4127 1.7632
O 13 1.4848 1.8412 1.8125 1.4125 0.8999 0.9563
C 14 0.5323 0.9213 1.4069 1.5953 1.4069 0.9212
F 15 0.7521 1.2729 1.6586 1.6815 1.3314 0.8012
F 16 0.0011 0.5321 0.9215 1.0640 0.9214 0.5319
F 17 0.7520 0.8012 1.3313 1.6813 1.6585 1.2727
C 7 C 8 C 9 C 10 C 11 N 12
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C 7 0.0000
C 8 0.5314 0.0000
C 9 0.9578 0.5316 0.0000
C 10 1.1942 0.9577 0.5315 0.0000
C 11 1.1943 1.1942 0.9577 0.5314 0.0000
N 12 1.7165 1.4127 0.9001 0.5316 0.9000 0.0000
O 13 1.7163 1.7162 1.4124 0.8998 0.5312 0.9925
C 14 2.1224 2.5262 2.6009 2.3158 1.7983 2.6713
F 15 2.2070 2.5228 2.4867 2.1129 1.5816 2.3830
F 16 1.5916 1.9992 2.1027 1.8672 1.3773 2.2749
F 17 2.1685 2.6389 2.8124 2.6127 2.1285 3.0261
O 13 C 14 F 15 F 16 F 17
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O 13 0.0000
C 14 1.7773 0.0000
F 15 1.4186 0.5313 0.0000
F 16 1.4852 0.5313 0.7513 0.0000
F 17 2.2067 0.5313 1.0625 0.7513 0.0000
ATOMIC CHARGES
C 1 0.0711659744
C 2 0.0035104014
C 3 -0.0045570250
C 4 -0.0237541284
C 5 0.0051309720
C 6 0.0017459851
C 7 0.0261610762
C 8 0.0062479527
C 9 0.0223263554
C 10 0.1263080275
C 11 0.1913275592
N 12 -0.1298643415
O 13 -0.2167439995
C 14 0.4185689775
F 15 -0.1658579290
F 16 -0.1658579290
F 17 -0.1658579290
BOND ANGLES
5 4 7 Car Car C3 128.569
4 7 8 Car C3 C3 128.569
12 10 11 N3 C3 C3 115.707
10 11 5 C3 C3 Car 128.569
10 11 13 C3 C3 O3 115.718
13 11 5 O3 C3 Car 115.713
11 5 6 C3 Car Car 111.427
11 10 12 C3 C3 N3 115.707
2 1 14 Car Car C3 120.004
1 14 15 Car C3 F 90.008
1 14 16 Car C3 F 0.026
1 14 17 Car C3 F 89.992
5 11 13 Car C3 O3 115.713
14 1 2 C3 Car Car 120.004
1 2 3 Car Car Car 120.000
7 4 5 C3 Car Car 128.569
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
5 6 1 14 179.974
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
6 1 14 15 0.026
6 1 14 16 0.026
6 1 14 17 179.974
2 1 14 15 179.974
2 1 14 16 179.974
2 1 14 17 0.026
6 1 2 3 0.026
14 1 2 3 179.974
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
4 5 6 1 0.026
CHIRAL ATOMS
C 10 is chiral: counterclockwise
C 11 is chiral: counterclockwise
C 14 is chiral: counterclockwise
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