|
6-Fluoroindoline |
|
|
|
ID: API-45553 CAS:2343-23-9 Supplier:APIchem SMILES:Fc1cc2NCCc2cc1 ChemMol.com FORMULA: C8H8FN
MASS: 137.1542
EXACT MASS: 137.0640775
INTERATOMIC DISTANCES
F 1 N 2 C 3 C 4 C 5 C 6
------------------------------------------------------------------
F 1 0.0000
N 2 3.5497 0.0000
C 3 3.9774 1.6095 0.0000
C 4 3.0000 1.6117 0.9941 0.0000
C 5 4.2473 0.9940 0.9941 1.6094 0.0000
C 6 2.6458 0.9941 1.6118 1.0000 1.6094 0.0000
C 7 2.6457 2.5576 1.8228 1.0001 2.5962 1.7321
C 8 1.7320 1.8228 2.5577 1.7321 2.5962 1.0001
C 9 1.7320 2.9792 2.6956 1.7321 3.3000 2.0000
C 10 1.0000 2.6956 2.9792 2.0000 3.3000 1.7321
H 11 4.0584 2.1908 0.6200 1.1150 1.6057 1.9966
H 12 4.5967 1.9925 0.6200 1.6056 1.1150 2.1923
H 13 4.8020 1.6057 1.1149 1.9925 0.6201 2.1908
H 14 4.6260 1.1149 1.6057 2.1908 0.6200 1.9925
H 15 3.7576 0.6200 2.2072 2.2100 1.4478 1.4478
H 16 3.1407 3.0271 1.9872 1.4158 2.8922 2.2901
H 17 1.8396 1.9872 3.0272 2.2901 2.8922 1.4158
H 18 1.8397 3.5979 3.2152 2.2901 3.8842 2.6200
C 7 C 8 C 9 C 10 H 11 H 12
------------------------------------------------------------------
C 7 0.0000
C 8 2.0000 0.0000
C 9 1.0000 1.7320 0.0000
C 10 1.7320 1.0000 1.0000 0.0000
H 11 1.6049 2.8395 2.5791 3.0651 0.0000
H 12 2.3525 3.1607 3.2738 3.5980 0.8294 0.0000
H 13 2.9161 3.1879 3.7238 3.8335 1.6106 0.8637
H 14 3.1879 2.9161 3.8335 3.7238 2.2067 1.6106
H 15 3.1226 2.0432 3.4394 3.0069 2.8010 2.5316
H 16 0.6200 2.6200 1.4158 2.2901 1.5809 2.4036
H 17 2.6200 0.6200 2.2901 1.4158 3.3746 3.6050
H 18 1.4157 2.2900 0.6200 1.4158 3.0170 3.7649
H 13 H 14 H 15 H 16 H 17 H 18
------------------------------------------------------------------
H 13 0.0000
H 14 0.8295 0.0000
H 15 1.9994 1.2980 0.0000
H 16 3.1006 3.5073 3.6199 0.0000
H 17 3.5074 3.1007 2.0176 3.2400 0.0000
H 18 4.2780 4.4323 4.0584 1.6199 2.8059 0.0000
ATOMIC CHARGES
F 1 -0.2054266893
N 2 -0.3432372504
C 3 -0.0103977106
C 4 -0.0248946966
C 5 0.0131601612
C 6 0.0331225196
C 7 -0.0540654277
C 8 -0.0053211758
C 9 -0.0260764265
C 10 0.1251644869
H 11 0.0328872363
H 12 0.0328872363
H 13 0.0464261511
H 14 0.0464261511
H 15 0.1460809629
H 16 0.0621726670
H 17 0.0664711182
H 18 0.0646206865
BOND ANGLES
6 2 5 Car Npl C3 108.101
2 5 13 Npl C3 HC 167.938
2 5 14 Npl C3 HC 83.971
15 2 5 HC Npl C3 125.950
2 5 13 Npl C3 HC 167.938
2 5 14 Npl C3 HC 83.971
5 2 6 C3 Npl Car 108.101
2 6 8 Npl Car Car 132.152
15 2 6 HC Npl Car 125.949
2 6 8 Npl Car Car 132.152
5 2 15 C3 Npl HC 125.950
6 2 15 Car Npl HC 125.949
5 3 4 C3 C3 Car 108.092
3 4 6 C3 Car Car 107.855
3 4 7 C3 Car Car 132.147
11 3 4 HC C3 Car 83.974
3 4 6 C3 Car Car 107.855
3 4 7 C3 Car Car 132.147
12 3 4 HC C3 Car 167.941
3 4 6 C3 Car Car 107.855
3 4 7 C3 Car Car 132.147
4 3 5 Car C3 C3 108.092
3 5 13 C3 C3 HC 83.961
3 5 14 C3 C3 HC 167.927
11 3 5 HC C3 C3 167.934
3 5 13 C3 C3 HC 83.961
3 5 14 C3 C3 HC 167.927
12 3 5 HC C3 C3 83.967
3 5 13 C3 C3 HC 83.961
3 5 14 C3 C3 HC 167.927
4 3 11 Car C3 HC 83.974
5 3 11 C3 C3 HC 167.934
12 3 11 HC C3 HC 83.967
4 3 12 Car C3 HC 167.941
5 3 12 C3 C3 HC 83.967
11 3 12 HC C3 HC 83.967
7 4 6 Car Car Car 119.998
4 6 8 Car Car Car 119.998
6 4 7 Car Car Car 119.998
4 7 9 Car Car Car 120.001
4 7 16 Car Car HC 119.998
14 5 13 HC C3 HC 83.966
13 5 14 HC C3 HC 83.966
16 7 9 HC Car Car 120.001
7 9 10 Car Car Car 120.001
7 9 18 Car Car HC 119.998
9 7 16 Car Car HC 120.001
17 8 10 HC Car Car 120.001
10 8 17 Car Car HC 120.001
18 9 10 HC Car Car 120.002
10 9 18 Car Car HC 120.002
TORSION ANGLES
6 2 5 3 0.026
6 2 5 13 179.974
6 2 5 14 179.974
15 2 5 3 179.974
15 2 5 13 0.026
15 2 5 14 0.026
5 2 6 4 0.026
5 2 6 8 179.974
15 2 6 4 179.974
15 2 6 8 0.026
5 3 4 6 0.026
5 3 4 7 179.974
11 3 4 6 179.974
11 3 4 7 0.026
12 3 4 6 179.974
12 3 4 7 0.026
4 3 5 2 0.026
4 3 5 13 179.974
4 3 5 14 179.974
11 3 5 2 179.974
11 3 5 13 0.026
11 3 5 14 0.026
12 3 5 2 179.974
12 3 5 13 0.026
12 3 5 14 0.026
3 4 6 2 0.026
3 4 6 8 179.974
7 4 6 2 179.974
7 4 6 8 0.026
3 4 7 9 179.974
3 4 7 16 0.026
6 4 7 9 0.026
6 4 7 16 179.974
2 6 8 10 179.974
2 6 8 17 0.026
4 6 8 10 0.026
4 6 8 17 179.974
4 7 9 10 0.026
4 7 9 18 179.974
16 7 9 10 179.974
16 7 9 18 0.026
6 8 10 1 179.974
6 8 10 9 0.026
17 8 10 1 0.026
17 8 10 9 179.974
7 9 10 1 179.974
7 9 10 8 0.026
18 9 10 1 0.026
18 9 10 8 179.974
|