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2-(Trifluoromethyl)phenothiazine |
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ID: API-37426 CAS:92-30-8 Supplier:APIchem SMILES:S1c2c(Nc3c1cccc3)cc(cc2)C(F)(F)F ChemMol.com FORMULA: C13H8F3NS
MASS: 267.2695
EXACT MASS: 267.0329549
INTERATOMIC DISTANCES
S 1 F 2 F 3 F 4 N 5 C 6
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S 1 0.0000
F 2 5.0692 0.0000
F 3 4.1970 1.4142 0.0000
F 4 4.1837 1.4142 1.9999 0.0000
N 5 2.0000 4.4257 4.1200 3.1544 0.0000
C 6 1.7321 3.6747 3.1856 2.5682 1.0001 0.0000
C 7 1.0001 4.0692 3.2355 3.2206 1.7321 1.0000
C 8 1.7320 5.3596 4.9113 4.1329 1.0000 1.7321
C 9 1.0000 5.6374 4.9438 4.5670 1.7320 2.0000
C 10 2.6903 2.6799 2.4359 1.5275 1.7603 1.0416
C 11 3.0694 1.9999 1.4142 1.4142 2.7088 1.8001
C 12 1.7603 3.6747 2.5683 3.1855 2.6902 1.7760
C 13 2.7088 2.6799 1.5275 2.4359 3.0694 2.0693
C 14 2.6902 6.1738 5.8590 4.8622 1.7602 2.6799
C 15 1.7602 6.6661 5.9153 5.6085 2.6901 3.0415
C 16 4.0694 0.9999 1.0000 1.0000 3.5303 2.7152
C 17 3.0693 7.1316 6.7092 5.8547 2.7087 3.5322
C 18 2.7087 7.3513 6.7340 6.1815 3.0693 3.6767
H 19 2.6200 4.3952 4.2896 3.0387 0.6200 1.4158
H 20 3.1811 2.6445 2.7267 1.2952 1.8710 1.4558
H 21 1.8710 4.1355 2.9146 3.7649 3.1811 2.3299
H 22 3.2062 2.6445 1.2953 2.7267 3.6893 2.6893
H 23 3.1811 6.1483 5.9762 4.7853 1.8710 2.8621
H 24 1.8710 6.9218 6.0642 5.9495 3.1811 3.3913
H 25 3.6892 7.6276 7.2664 6.3173 3.2061 4.0814
H 26 3.2061 7.9542 7.3030 6.7970 3.6892 4.2806
C 7 C 8 C 9 C 10 C 11 C 12
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C 7 0.0000
C 8 2.0000 0.0000
C 9 1.7321 1.0000 0.0000
C 10 1.7761 2.6799 3.0416 0.0000
C 11 2.0693 3.5322 3.6767 1.0417 0.0000
C 12 1.0416 3.0415 2.6799 2.0693 1.8001 0.0000
C 13 1.8001 3.6767 3.5322 1.8002 1.0416 1.0416
C 14 3.0416 1.0416 1.7761 3.5199 4.4557 4.0831
C 15 2.6799 1.7760 1.0416 4.0831 4.6913 3.5199
C 16 3.0693 4.4273 4.6529 1.7702 1.0000 2.7152
C 17 3.6767 1.8001 2.0693 4.4557 5.3321 4.6913
C 18 3.5322 2.0693 1.8001 4.6914 5.4329 4.4557
H 19 2.2901 1.4158 2.2901 1.8548 2.8838 3.1850
H 20 2.3299 2.8620 3.3912 0.6199 1.4559 2.6892
H 21 1.4558 3.3912 2.8620 2.6893 2.3593 0.6200
H 22 2.3593 4.2806 4.0814 2.3594 1.4558 1.4558
H 23 3.3913 1.4559 2.3300 3.5671 4.5620 4.4240
H 24 2.8621 2.3300 1.4559 4.4240 4.9253 3.5671
H 25 4.2806 2.3593 2.6893 4.9658 5.8761 5.3015
H 26 4.0814 2.6893 2.3593 5.3015 6.0219 4.9658
C 13 C 14 C 15 C 16 C 17 C 18
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C 13 0.0000
C 14 4.6914 0.0000
C 15 4.4557 2.0693 0.0000
C 16 1.7702 5.2901 5.6766 0.0000
C 17 5.4329 1.0417 1.8001 6.2166 0.0000
C 18 5.3321 1.8002 1.0416 6.3859 1.0416 0.0000
H 19 3.4192 1.8547 3.1850 3.5801 2.8837 3.4191
H 20 2.3593 3.5670 4.4239 1.8859 4.5619 4.9253
H 21 1.4559 4.4240 3.5670 3.2148 4.9253 4.5619
H 22 0.6200 5.3015 4.9658 1.8859 6.0219 5.8761
H 23 4.9253 0.6199 2.6892 5.3205 1.4558 2.3593
H 24 4.5620 2.6893 0.6200 5.9233 2.3593 1.4558
H 25 6.0219 1.4559 2.3593 6.7346 0.6200 1.4558
H 26 5.8761 2.3594 1.4558 6.9834 1.4558 0.6200
H 19 H 20 H 21 H 22 H 23 H 24
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H 19 0.0000
H 20 1.7531 0.0000
H 21 3.7142 3.3092 0.0000
H 22 4.0334 2.8788 1.6658 0.0000
H 23 1.7531 3.5056 4.8208 5.5440 0.0000
H 24 3.7142 4.8208 3.5056 5.0223 3.3092 0.0000
H 25 3.2970 5.0222 5.5439 6.6166 1.6657 2.8787
H 26 4.0333 5.5439 5.0222 6.4035 2.8787 1.6657
H 25 H 26
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H 25 0.0000
H 26 1.6658 0.0000
ATOMIC CHARGES
S 1 -0.0857402276
F 2 -0.1659018233
F 3 -0.1659018233
F 4 -0.1659018233
N 5 -0.3127462030
C 6 0.0457901460
C 7 0.0339246493
C 8 0.0452562583
C 9 0.0339008363
C 10 -0.0278226427
C 11 0.0566247637
C 12 -0.0456639732
C 13 -0.0489533235
C 14 -0.0394543032
C 15 -0.0461935918
C 16 0.4174791181
C 17 -0.0599406935
C 18 -0.0605943740
H 19 0.1522122553
H 20 0.0641877876
H 21 0.0629323090
H 22 0.0623386639
H 23 0.0636386252
H 24 0.0629205761
H 25 0.0618161026
H 26 0.0617927109
BOND ANGLES
9 1 7 Car S3 Car 120.001
1 7 12 S3 Car Car 119.120
7 1 9 Car S3 Car 120.001
1 9 15 S3 Car Car 119.118
8 5 6 Car Npl Car 120.001
5 6 7 Npl Car Car 119.998
5 6 10 Npl Car Car 119.116
19 5 6 HC Npl Car 119.998
5 6 7 Npl Car Car 119.998
5 6 10 Npl Car Car 119.116
6 5 8 Car Npl Car 120.001
5 8 9 Npl Car Car 120.001
5 8 14 Npl Car Car 119.113
19 5 8 HC Npl Car 120.001
5 8 9 Npl Car Car 120.001
5 8 14 Npl Car Car 119.113
6 5 19 Car Npl HC 119.998
8 5 19 Car Npl HC 120.001
10 6 7 Car Car Car 120.886
6 7 12 Car Car Car 120.882
7 6 10 Car Car Car 120.886
6 10 11 Car Car Car 119.554
6 10 20 Car Car HC 120.221
14 8 9 Car Car Car 120.886
8 9 15 Car Car Car 120.882
9 8 14 Car Car Car 120.886
8 14 17 Car Car Car 119.554
8 14 23 Car Car HC 120.230
20 10 11 HC Car Car 120.225
10 11 13 Car Car Car 119.560
10 11 16 Car Car C3 120.216
11 10 20 Car Car HC 120.225
16 11 13 C3 Car Car 120.224
11 13 22 Car Car HC 120.225
13 11 16 Car Car C3 120.224
21 12 13 HC Car Car 120.221
12 13 22 Car Car HC 120.220
13 12 21 Car Car HC 120.221
23 14 17 HC Car Car 120.216
14 17 18 Car Car Car 119.560
14 17 25 Car Car HC 120.215
17 14 23 Car Car HC 120.216
24 15 18 HC Car Car 120.211
15 18 26 Car Car HC 120.220
18 15 24 Car Car HC 120.211
25 17 18 HC Car Car 120.225
17 18 26 Car Car HC 120.225
18 17 25 Car Car HC 120.225
TORSION ANGLES
9 1 7 6 0.026
9 1 7 12 179.974
7 1 9 8 0.026
7 1 9 15 179.974
8 5 6 7 0.026
8 5 6 10 179.974
19 5 6 7 179.974
19 5 6 10 0.026
6 5 8 9 0.026
6 5 8 14 179.974
19 5 8 9 179.974
19 5 8 14 0.026
5 6 7 1 0.026
5 6 7 12 179.974
10 6 7 1 179.974
10 6 7 12 0.026
5 6 10 11 179.974
5 6 10 20 0.026
7 6 10 11 0.026
7 6 10 20 179.974
1 7 12 13 179.974
1 7 12 21 0.026
6 7 12 13 0.026
6 7 12 21 179.974
5 8 9 1 0.026
5 8 9 15 179.974
14 8 9 1 179.974
14 8 9 15 0.026
5 8 14 17 179.974
5 8 14 23 0.026
9 8 14 17 0.026
9 8 14 23 179.974
1 9 15 18 179.974
1 9 15 24 0.026
8 9 15 18 0.026
8 9 15 24 179.974
6 10 11 13 0.026
6 10 11 16 179.974
20 10 11 13 179.974
20 10 11 16 0.026
10 11 13 12 0.026
10 11 13 22 179.974
16 11 13 12 179.974
16 11 13 22 0.026
10 11 16 2 179.974
10 11 16 3 179.974
10 11 16 4 0.026
13 11 16 2 0.026
13 11 16 3 0.026
13 11 16 4 179.974
7 12 13 11 0.026
7 12 13 22 179.974
21 12 13 11 179.974
21 12 13 22 0.026
8 14 17 18 0.026
8 14 17 25 179.974
23 14 17 18 179.974
23 14 17 25 0.026
9 15 18 17 0.026
9 15 18 26 179.974
24 15 18 17 179.974
24 15 18 26 0.026
14 17 18 15 0.026
14 17 18 26 179.974
25 17 18 15 179.974
25 17 18 26 0.026
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