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2-(TRIFLUOROMETHYL)PYRIDINE
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ID: BP-10524
CAS:368-48-9 Supplier:BroadPharm SMILES:C(c1ncccc1)(F)(F)F FORMULA: C6H4F3N
MASS: 147.0979
EXACT MASS: 147.0295838
INTERATOMIC DISTANCES
C 1 C 2 N 3 F 4 F 5 F 6
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C 1 0.0000
C 2 1.4388 0.0000
N 3 2.4958 1.4352 0.0000
F 4 1.4391 2.1163 2.2943 0.0000
F 5 1.3114 2.3668 3.6773 2.6349 0.0000
F 6 1.4942 2.8257 3.4787 1.3375 2.0290 0.0000
C 7 3.8130 2.4958 1.4388 3.7297 4.8626 4.9084
C 8 2.4978 1.4500 2.4957 3.5256 2.7887 3.9919
C 9 4.3190 2.8802 2.4870 4.6664 5.0777 5.6531
C 10 3.8040 2.4920 2.8708 4.5818 4.2210 5.2755
C 7 C 8 C 9 C 10
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C 7 0.0000
C 8 2.8864 0.0000
C 9 1.4375 2.4958 0.0000
C 10 2.4941 1.4331 1.4429 0.0000
ATOMIC CHARGES
C 1 0.4348356049
C 2 0.1526185090
N 3 -0.2398618237
F 4 -0.1644012749
F 5 -0.1644012749
F 6 -0.1644012749
C 7 0.0987611441
C 8 0.0231065015
C 9 0.0206646883
C 10 0.0030792006
BOND ANGLES
7 9 10 Car Car Car 119.969
9 10 8 Car Car Car 120.410
10 9 7 Car Car Car 119.969
9 7 3 Car Car Nar 119.683
TORSION ANGLES
3 2 1 4 0.026
3 2 1 5 179.974
3 2 1 6 0.026
8 2 1 4 179.974
8 2 1 5 0.026
8 2 1 6 179.974
7 3 2 1 179.974
7 3 2 8 0.026
9 7 3 2 0.026
10 8 2 1 179.974
10 8 2 3 0.026
7 9 10 8 0.026
9 10 8 2 0.026
10 9 7 3 0.026
CHIRAL ATOMS
C 1 is chiral: counterclockwise
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