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2-fluoro-6-(trifluoromethyl)pyridine |
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ID: B204089 CAS:94239-04-0 Supplier:BEYOND PHARMATECH CORPORATION LIMITED SMILES:c1c(nc(cc1)F)C(F)(F)F FORMULA: C6H3F4N
MASS: 165.0883
EXACT MASS: 165.0201620
INTERATOMIC DISTANCES
C 1 C 2 N 3 C 4 C 5 C 6
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C 1 0.0000
C 2 0.7375 0.0000
N 3 1.2806 0.7410 0.0000
C 4 1.4765 1.2791 0.7375 0.0000
C 5 1.2791 1.4765 1.2786 0.7375 0.0000
C 6 0.7410 1.2806 1.4791 1.2786 0.7375 0.0000
F 7 2.2176 1.9563 1.2792 0.7411 1.2807 1.9555
C 8 1.2807 0.7411 1.2833 1.9563 2.2176 1.9582
F 9 1.6353 1.3660 2.0050 2.6394 2.7883 2.3751
F 10 1.9581 1.2843 1.4822 2.2197 2.6668 2.5649
F 11 1.9584 1.4823 1.9604 2.6677 2.9588 2.6699
F 7 C 8 F 9 F 10 F 11
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F 7 0.0000
C 8 2.5625 0.0000
F 9 3.2806 0.7378 0.0000
F 10 2.6677 0.7417 1.1742 0.0000
F 11 3.2256 0.7412 0.5669 0.7411 0.0000
ATOMIC CHARGES
C 1 0.0232601886
C 2 0.1549414552
N 3 -0.2140213999
C 4 0.2222375370
C 5 0.0496652513
C 6 0.0054182696
F 7 -0.1832133645
C 8 0.4349123170
F 9 -0.1644000847
F 10 -0.1644000847
F 11 -0.1644000847
BOND ANGLES
8 2 3 C3 Car Nar 119.954
2 3 4 Car Nar Car 119.791
7 4 5 F Car Car 120.021
4 5 6 Car Car Car 120.184
5 4 7 Car Car F 120.021
3 2 8 Nar Car C3 119.954
2 8 9 Car C3 F 134.927
2 8 10 Car C3 F 120.021
2 8 11 Car C3 F 179.974
10 8 9 F C3 F 105.051
11 8 9 F C3 F 45.079
9 8 10 F C3 F 105.051
11 8 10 F C3 F 59.972
9 8 11 F C3 F 45.079
10 8 11 F C3 F 59.972
TORSION ANGLES
6 1 2 3 0.026
6 1 2 8 179.974
1 2 3 4 0.026
8 2 3 4 179.974
2 3 4 5 0.026
2 3 4 7 179.974
3 4 5 6 0.026
7 4 5 6 179.974
4 5 6 1 0.026
5 6 1 2 0.026
1 2 8 9 0.026
1 2 8 10 179.974
1 2 8 11 179.974
3 2 8 9 179.974
3 2 8 10 0.026
3 2 8 11 0.026
CHIRAL ATOMS
C 8 is chiral: counterclockwise
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