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3-Amino-5-fluorobenzotrifluoride |
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ID: B184454 CAS:454-67-1 Supplier:BEYOND PHARMATECH CORPORATION LIMITED SMILES:C(c1cc(cc(c1)F)N)(F)(F)F FORMULA: C7H5F4N
MASS: 179.1149
EXACT MASS: 179.0358120
INTERATOMIC DISTANCES
C 1 C 2 C 3 C 4 C 5 C 6
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C 1 0.0000
C 2 0.7417 0.0000
C 3 1.2822 0.7375 0.0000
C 4 1.2885 0.7483 1.2875 0.0000
C 5 1.9607 1.2822 0.7417 1.4859 0.0000
C 6 1.9648 1.2885 1.4859 0.7417 1.2875 0.0000
C 7 2.2292 1.4875 1.2859 1.2921 0.7396 0.7504
F 8 0.7447 1.2864 1.9614 1.4833 2.5686 2.2250
F 9 0.7411 1.2843 1.4833 1.9669 2.2250 2.5728
F 10 0.7458 1.4875 1.9632 1.9701 2.6760 2.6810
N 11 2.5743 1.9673 1.2921 2.2363 0.7504 1.9735
F 12 2.5785 1.9728 2.2326 1.2900 1.9693 0.7468
C 7 F 8 F 9 F 10 N 11 F 12
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C 7 0.0000
F 8 2.6790 0.0000
F 9 2.6780 1.2875 0.0000
F 10 2.9750 0.7504 0.7396 0.0000
N 11 1.2875 3.2400 2.6790 3.2400 0.0000
F 12 1.2958 2.6800 3.2425 3.2466 2.5833 0.0000
ATOMIC CHARGES
C 1 0.4186903158
C 2 0.0749891693
C 3 0.0220533146
C 4 0.0335768550
C 5 0.0912802944
C 6 0.1414396928
C 7 0.0476620189
F 8 -0.1658560705
F 9 -0.1658560705
F 10 -0.1658560705
N 11 -0.1279897580
F 12 -0.2041336913
BOND ANGLES
7 5 3 Car Car Car 120.466
5 3 2 Car Car Car 120.184
3 5 7 Car Car Car 120.466
5 7 6 Car Car Car 119.553
TORSION ANGLES
3 2 1 8 179.974
3 2 1 9 0.026
3 2 1 10 0.026
4 2 1 8 0.026
4 2 1 9 179.974
4 2 1 10 179.974
5 3 2 1 179.974
5 3 2 4 0.026
6 4 2 1 179.974
6 4 2 3 0.026
11 5 3 2 179.974
7 5 3 2 0.026
7 6 4 2 0.026
12 6 4 2 179.974
5 7 6 4 0.026
5 7 6 12 179.974
3 5 7 6 0.026
11 5 7 6 179.974
CHIRAL ATOMS
C 1 is chiral: counterclockwise
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