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2-[1-(4-fluorobenzyl)-2-piperazinyl]ethanol dihydrochloride |
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ID: BBC/489 Supplier:Aronis SMILES:C1CN(C(CN1)CCO)Cc1ccc(cc1)F.Cl.Cl FORMULA: C13H21Cl2FN2O
MASS: 311.2230
EXACT MASS: 310.1014969
INTERATOMIC DISTANCES
C 1 C 2 N 3 C 4 C 5 N 6
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C 1 0.0000
C 2 0.8250 0.0000
N 3 1.4241 0.8208 0.0000
C 4 1.6457 1.4240 0.8208 0.0000
C 5 1.4240 1.6457 1.4241 0.8250 0.0000
N 6 0.8250 1.4314 1.6500 1.4314 0.8250 0.0000
C 7 2.1780 1.4241 0.8250 1.4241 2.1780 2.4750
C 8 2.4708 1.6458 1.4290 2.1780 2.8530 2.9746
C 9 2.1750 1.4221 1.6466 2.4674 2.9659 2.8534
C 10 2.8502 2.1762 2.4709 3.2916 3.7713 3.5909
C 11 3.5888 2.8511 2.9707 3.7722 4.3566 4.2825
C 12 3.7714 2.9653 2.8509 3.5839 4.2749 4.3592
C 13 3.2897 2.4647 2.1760 2.8462 3.5845 3.7741
F 14 4.2806 3.5904 3.7770 4.5853 5.1437 5.0145
C 15 2.4707 2.1775 1.4259 0.8250 1.4295 2.1847
C 16 2.9704 2.4697 1.6489 1.4289 2.1831 2.8603
O 17 3.7764 3.2947 2.4739 2.1827 2.8584 3.5982
Cl 18 3.1764 3.3748 2.9242 2.1056 1.7704 2.4426
Cl 19 3.1207 3.0301 2.3671 1.6070 1.7718 2.5943
C 7 C 8 C 9 C 10 C 11 C 12
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C 7 0.0000
C 8 0.8250 0.0000
C 9 1.4276 0.8260 0.0000
C 10 2.1800 1.4271 0.8242 0.0000
C 11 2.4717 1.6467 1.4291 0.8259 0.0000
C 12 2.1752 1.4219 1.6500 1.4319 0.8293 0.0000
C 13 1.4222 0.8189 1.4283 1.6505 1.4305 0.8229
F 14 3.2967 2.4717 2.1832 1.4305 0.8250 1.4335
C 15 1.6448 2.4698 2.9677 3.7727 4.1164 3.7672
C 16 1.4247 2.1776 2.8523 3.5889 3.7722 3.2859
O 17 2.1792 2.8531 3.5912 4.2802 4.3574 3.7665
Cl 18 3.4475 4.2501 4.5689 5.3927 5.8702 5.6190
Cl 19 2.6610 3.4860 3.9653 4.7775 5.1327 4.7656
C 13 F 14 C 15 C 16 O 17 Cl 18
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C 13 0.0000
F 14 2.1843 0.0000
C 15 2.9624 4.9415 0.0000
C 16 2.4631 4.5846 0.8250 0.0000
O 17 2.9637 5.1433 1.4289 0.8250 0.0000
Cl 18 4.8349 6.6871 1.9069 2.6423 2.8681 0.0000
Cl 19 3.9526 5.9577 1.0164 1.5880 1.7362 1.1319
Cl 19
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Cl 19 0.0000
ATOMIC CHARGES
C 1 0.1060395359
C 2 0.0913723917
N 3 -0.2675295574
C 4 0.0778315690
C 5 0.1046973963
N 6 -0.2151628891
C 7 0.0991848912
C 8 -0.0059986361
C 9 -0.0006129786
C 10 0.0293586314
C 11 0.1401249890
C 12 0.0293586314
C 13 -0.0006129786
F 14 -0.2041720950
C 15 0.0529559423
C 16 0.1835406377
O 17 -0.2203754811
Cl 18 0.0000000000
Cl 19 0.0000000000
BOND ANGLES
2 1 6 C3 C3 N3 120.338
14 11 12 F Car Car 120.115
11 12 13 Car Car Car 119.962
7 3 4 C3 N3 C3 119.832
3 4 5 N3 C3 C3 119.832
3 4 15 N3 C3 C3 120.088
15 4 5 C3 C3 C3 120.080
4 5 6 C3 C3 N3 120.338
12 11 14 Car Car F 120.115
5 4 15 C3 C3 C3 120.080
4 15 16 C3 C3 C3 119.997
4 3 7 C3 N3 C3 119.832
3 7 8 N3 C3 Car 119.999
6 1 2 N3 C3 C3 120.338
1 2 3 C3 C3 N3 119.832
TORSION ANGLES
13 8 9 10 0.026
7 8 9 10 179.974
8 9 10 11 0.026
2 1 6 5 0.026
9 10 11 12 0.026
9 10 11 14 179.974
1 2 3 4 0.026
1 2 3 7 179.974
10 11 12 13 0.026
14 11 12 13 179.974
2 3 4 5 0.026
2 3 4 15 179.974
7 3 4 5 179.974
7 3 4 15 0.026
11 12 13 8 0.026
12 13 8 9 0.026
12 13 8 7 179.974
3 4 5 6 0.026
15 4 5 6 179.974
4 5 6 1 0.026
3 4 15 16 0.026
5 4 15 16 179.974
4 15 16 17 179.974
2 3 7 8 0.026
4 3 7 8 179.974
6 1 2 3 0.026
3 7 8 9 0.026
3 7 8 13 179.974
CHIRAL ATOMS
N 3 is chiral: counterclockwise
C 4 is chiral: counterclockwise
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