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3,5-Difluoro-4-methoxybenzylamine |
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ID: API-28721 CAS:105969-16-2 Supplier:APIchem SMILES:Fc1cc(CN)cc(F)c1OC ChemMol.com FORMULA: C8H9F2NO
MASS: 173.1600
EXACT MASS: 173.0652204
INTERATOMIC DISTANCES
F 1 F 2 O 3 N 4 C 5 C 6
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F 1 0.0000
F 2 3.4641 0.0000
O 3 2.0000 2.0000 0.0000
N 4 4.3589 3.6055 4.5826 0.0000
C 5 2.6458 2.6457 3.0000 1.7320 0.0000
C 6 3.4641 3.4641 4.0000 1.0000 1.0000 0.0000
C 7 3.0000 1.7320 2.6457 2.0000 1.0000 1.7320
C 8 1.7320 3.0000 2.6458 2.6458 1.0001 1.7321
C 9 1.7321 1.7320 1.0000 3.6055 2.0000 3.0000
C 10 1.0000 2.6458 1.7321 3.4641 1.7321 2.6458
C 11 2.6458 1.0000 1.7320 3.0000 1.7320 2.6457
C 12 1.7320 3.0000 1.0001 5.2915 3.6056 4.5826
H 13 3.8917 4.0761 4.5875 1.0813 1.5967 0.6200
H 14 3.1021 3.7220 3.9399 1.5968 1.0812 0.6200
H 15 3.6200 1.8397 3.1407 1.7732 1.4157 1.8396
H 16 1.8397 3.6200 3.1408 2.8292 1.4158 1.8397
H 17 4.8708 4.2100 5.1927 0.6200 2.2901 1.4158
H 18 4.4726 3.2069 4.4186 0.6200 1.8396 1.4157
H 19 1.1121 3.0634 1.1767 4.9081 3.1880 4.1339
H 20 1.8397 3.6200 1.6200 5.7745 4.0601 5.0104
H 21 2.3520 3.0634 1.1766 5.7166 4.0750 5.0675
C 7 C 8 C 9 C 10 C 11 C 12
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C 7 0.0000
C 8 1.7321 0.0000
C 9 1.7320 1.7321 0.0000
C 10 2.0000 1.0000 1.0001 0.0000
C 11 1.0000 2.0000 1.0000 1.7321 0.0000
C 12 3.4641 3.0000 1.7321 2.0000 2.6458 0.0000
H 13 2.3451 2.1829 3.5889 3.1512 3.2657 5.1245
H 14 2.0295 1.4155 2.9561 2.4059 2.8113 4.3997
H 15 0.6200 2.2901 2.2900 2.6200 1.4158 4.0130
H 16 2.2901 0.6200 2.2901 1.4158 2.6200 3.3533
H 17 2.6200 3.1408 4.2100 4.0131 3.6200 5.8809
H 18 1.7732 2.8292 3.4849 3.5192 2.7431 5.2100
H 19 3.1995 2.4825 1.5201 1.4956 2.5121 0.6200
H 20 4.0130 3.3533 2.2901 2.3716 3.2380 0.6200
H 21 3.8121 3.5505 2.1114 2.5558 2.9083 0.6200
H 13 H 14 H 15 H 16 H 17 H 18
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H 13 0.0000
H 14 0.7971 0.0000
H 15 2.3980 2.2859 0.0000
H 16 2.1355 1.3414 2.8059 0.0000
H 17 1.2046 1.9203 2.3716 3.2380 0.0000
H 18 1.6620 2.0354 1.3800 3.1269 1.0739 0.0000
H 19 4.6468 3.8967 3.7870 2.7824 5.4780 4.8887
H 20 5.5225 4.7686 4.5801 3.6200 6.3493 5.7335
H 21 5.6300 4.9295 4.3170 3.9390 6.3190 5.5819
H 19 H 20 H 21
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H 19 0.0000
H 20 0.8768 0.0000
H 21 1.2399 0.8768 0.0000
ATOMIC CHARGES
F 1 -0.2015465925
F 2 -0.2015465925
O 3 -0.4895767195
N 4 -0.3261018099
C 5 -0.0281355917
C 6 0.0187217312
C 7 -0.0182286837
C 8 -0.0182286837
C 9 0.1903094309
C 10 0.1679499012
C 11 0.1679499012
C 12 0.0790510985
H 13 0.0471294245
H 14 0.0471294245
H 15 0.0650481963
H 16 0.0650481963
H 17 0.1185187821
H 18 0.1185187821
H 19 0.0659966015
H 20 0.0659966015
H 21 0.0659966015
BOND ANGLES
12 3 9 C3 O3 Car 119.998
3 9 10 O3 Car Car 119.998
3 9 11 O3 Car Car 120.001
9 3 12 Car O3 C3 119.998
3 12 19 O3 C3 HC 90.004
3 12 20 O3 C3 HC 179.974
3 12 21 O3 C3 HC 89.996
17 4 6 HC N3 C3 120.001
4 6 13 N3 C3 HC 80.004
4 6 14 N3 C3 HC 160.002
18 4 6 HC N3 C3 119.998
4 6 13 N3 C3 HC 80.004
4 6 14 N3 C3 HC 160.002
6 4 17 C3 N3 HC 120.001
18 4 17 HC N3 HC 120.002
6 4 18 C3 N3 HC 119.998
17 4 18 HC N3 HC 120.002
7 5 6 Car Car C3 120.001
5 6 13 Car C3 HC 159.996
5 6 14 Car C3 HC 79.997
8 5 6 Car Car C3 119.998
5 6 13 Car C3 HC 159.996
5 6 14 Car C3 HC 79.997
6 5 7 C3 Car Car 120.001
5 7 11 Car Car Car 120.001
5 7 15 Car Car HC 119.998
8 5 7 Car Car Car 120.001
5 7 11 Car Car Car 120.001
5 7 15 Car Car HC 119.998
6 5 8 C3 Car Car 119.998
5 8 10 Car Car Car 119.998
5 8 16 Car Car HC 120.000
7 5 8 Car Car Car 120.001
5 8 10 Car Car Car 119.998
5 8 16 Car Car HC 120.000
14 6 13 HC C3 HC 79.999
13 6 14 HC C3 HC 79.999
15 7 11 HC Car Car 120.002
11 7 15 Car Car HC 120.002
16 8 10 HC Car Car 120.002
10 8 16 Car Car HC 120.002
11 9 10 Car Car Car 120.001
10 9 11 Car Car Car 120.001
20 12 19 HC C3 HC 90.000
21 12 19 HC C3 HC 179.974
19 12 20 HC C3 HC 90.000
21 12 20 HC C3 HC 90.000
19 12 21 HC C3 HC 179.974
20 12 21 HC C3 HC 90.000
TORSION ANGLES
12 3 9 10 0.026
12 3 9 11 179.974
9 3 12 19 0.026
9 3 12 20 179.974
9 3 12 21 179.974
17 4 6 5 179.974
17 4 6 13 0.026
17 4 6 14 0.026
18 4 6 5 0.026
18 4 6 13 179.974
18 4 6 14 179.974
7 5 6 4 0.026
7 5 6 13 179.974
7 5 6 14 179.974
8 5 6 4 179.974
8 5 6 13 0.026
8 5 6 14 0.026
6 5 7 11 179.974
6 5 7 15 0.026
8 5 7 11 0.026
8 5 7 15 179.974
6 5 8 10 179.974
6 5 8 16 0.026
7 5 8 10 0.026
7 5 8 16 179.974
5 7 11 2 179.974
5 7 11 9 0.026
15 7 11 2 0.026
15 7 11 9 179.974
5 8 10 1 179.974
5 8 10 9 0.026
16 8 10 1 0.026
16 8 10 9 179.974
3 9 10 1 0.026
3 9 10 8 179.974
11 9 10 1 179.974
11 9 10 8 0.026
3 9 11 2 0.026
3 9 11 7 179.974
10 9 11 2 179.974
10 9 11 7 0.026
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