|
4-[4-(Dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]-3-(hydroxymethyl)benzonitrile |
|
|
|
ID: API-29015 CAS:103146-25-4 Supplier:APIchem SMILES:CN(C)CCCC(O)(c1ccc(F)cc1)c1ccc(cc1CO)C#N ChemMol.com FORMULA: C20H23FN2O2
MASS: 342.4072
EXACT MASS: 342.1743562
INTERATOMIC DISTANCES
C 1 N 2 C 3 C 4 C 5 C 6
------------------------------------------------------------------
C 1 0.0000
N 2 0.8250 0.0000
C 3 1.4290 0.8250 0.0000
C 4 1.4290 0.8250 1.4290 0.0000
C 5 2.1828 1.4290 1.6501 0.8250 0.0000
C 6 2.8579 2.1827 2.4750 1.4289 0.8249 0.0000
C 7 3.5961 2.8579 2.9746 2.1827 1.4289 0.8250
O 8 3.3549 2.5476 2.4479 2.0655 1.2424 1.1668
C 9 3.9963 3.3475 3.6146 2.5737 1.9752 1.1668
C 10 3.7142 3.1952 3.6397 2.3722 2.0208 1.2424
C 11 4.3446 3.9102 4.4167 3.0868 2.8258 2.0655
C 12 5.1119 4.6224 5.0580 3.7982 3.4211 2.6089
F 13 5.7666 5.3375 5.8211 4.5133 4.2009 3.4016
C 14 5.3204 4.7289 5.0400 3.9272 3.3943 2.5737
C 15 4.8194 4.1573 4.3752 3.3944 2.7605 1.9752
C 16 4.3656 3.5961 3.5961 2.9746 2.1827 1.6501
C 17 5.0183 4.2868 4.3655 3.5960 2.8578 2.1827
C 18 5.7750 5.0183 5.0183 4.3655 3.5960 2.9746
C 19 5.9492 5.1521 5.0183 4.5934 3.7806 3.3000
C 20 5.4099 4.5934 4.3655 4.1250 3.2999 2.9746
C 21 4.5935 3.7807 3.5961 3.3000 2.4750 2.1828
C 22 4.1250 3.3000 2.9746 2.9746 2.1827 2.1828
O 23 3.3000 2.4750 2.1827 2.1827 1.4289 1.6500
C 24 6.7530 5.9492 5.7750 5.4099 4.5934 4.1250
N 25 7.5613 6.7530 6.5483 6.2286 5.4099 4.9501
C 7 O 8 C 9 C 10 C 11 C 12
------------------------------------------------------------------
C 7 0.0000
O 8 0.8250 0.0000
C 9 0.8250 1.6501 0.0000
C 10 1.4289 2.1827 0.8249 0.0000
C 11 2.1827 2.9746 1.4289 0.8250 0.0000
C 12 2.4750 3.3000 1.6500 1.4290 0.8250 0.0000
F 13 3.3000 4.1250 2.4750 2.1828 1.4290 0.8250
C 14 2.1827 2.9746 1.4289 1.6500 1.4290 0.8250
C 15 1.4290 2.1828 0.8250 1.4289 1.6500 1.4289
C 16 0.8250 1.1668 1.1668 1.9752 2.5737 2.6089
C 17 1.4289 1.9752 1.2424 2.0208 2.3722 2.1519
C 18 2.1827 2.5737 2.0655 2.8258 3.0868 2.7117
C 19 2.4750 2.6089 2.6089 3.4211 3.7982 3.5002
C 20 2.1827 2.0654 2.5737 3.3943 3.9272 3.7982
C 21 1.4290 1.2424 1.9752 2.7605 3.3944 3.4211
C 22 1.6500 1.0224 2.4002 3.0789 3.8158 3.9901
O 23 1.4290 0.6039 2.2540 2.7605 3.5638 3.9039
C 24 3.3000 3.4016 3.4016 4.2009 4.5133 4.1250
N 25 4.1250 4.2067 4.2067 4.9952 5.2607 4.8105
F 13 C 14 C 15 C 16 C 17 C 18
------------------------------------------------------------------
F 13 0.0000
C 14 1.4290 0.0000
C 15 2.1827 0.8249 0.0000
C 16 3.4016 2.0654 1.2424 0.0000
C 17 2.8664 1.4459 0.7397 0.8249 0.0000
C 18 3.3074 1.9064 1.4460 1.4289 0.8250 0.0000
C 19 4.1250 2.7117 2.1520 1.6500 1.4290 0.8250
C 20 4.5133 3.0868 2.3722 1.4289 1.6500 1.4290
C 21 4.2009 2.8257 2.0208 0.8250 1.4289 1.6500
C 22 4.8004 3.4932 2.6688 1.4290 2.1827 2.4750
O 23 4.7290 3.5638 2.7605 1.6501 2.4750 2.9746
C 24 4.6669 3.3074 2.8665 2.4750 2.1828 1.4290
N 25 5.2826 3.9857 3.6282 3.3000 2.9746 2.1828
C 19 C 20 C 21 C 22 O 23 C 24
------------------------------------------------------------------
C 19 0.0000
C 20 0.8250 0.0000
C 21 1.4289 0.8249 0.0000
C 22 2.1827 1.4289 0.8250 0.0000
O 23 2.8579 2.1827 1.4290 0.8250 0.0000
C 24 0.8250 1.4290 2.1827 2.8579 3.5961 0.0000
N 25 1.6501 2.1828 2.9746 3.5961 4.3656 0.8250
N 25
-----------
N 25 0.0000
ATOMIC CHARGES
C 1 0.0896705185
N 2 -0.2703180587
C 3 0.0896705185
C 4 0.0722804410
C 5 0.0205420462
C 6 0.0403830374
C 7 0.1638169530
O 8 -0.2166780584
C 9 0.0090386329
C 10 0.0006965113
C 11 0.0294017507
C 12 0.1401260886
F 13 -0.2041720904
C 14 0.0294017507
C 15 0.0006965113
C 16 0.0074350533
C 17 -0.0011544755
C 18 0.0100225432
C 19 0.0681955082
C 20 0.0083052597
C 21 0.0098589472
C 22 0.2083891051
O 23 -0.2151815603
C 24 0.1004038467
N 25 -0.1908307803
BOND ANGLES
4 2 3 C3 N3 C3 119.999
3 2 4 C3 N3 C3 119.999
2 4 5 N3 C3 C3 120.002
9 7 8 Car C3 O3 179.974
16 7 8 Car C3 O3 90.000
8 7 9 O3 C3 Car 179.974
7 9 10 C3 Car Car 119.999
7 9 15 C3 Car Car 119.999
16 7 9 Car C3 Car 90.000
7 9 10 C3 Car Car 119.999
7 9 15 C3 Car Car 119.999
15 9 10 Car Car Car 120.002
9 10 11 Car Car Car 119.999
14 12 13 Car Car F 120.002
13 12 14 F Car Car 120.002
12 14 15 Car Car Car 119.999
10 9 15 Car Car Car 120.002
8 7 16 O3 C3 Car 90.000
7 16 17 C3 Car Car 119.999
7 16 21 C3 Car Car 119.999
9 7 16 Car C3 Car 90.000
7 16 17 C3 Car Car 119.999
7 16 21 C3 Car Car 119.999
21 16 17 Car Car Car 120.002
16 17 18 Car Car Car 119.999
24 19 20 C1 Car Car 120.002
19 20 21 Car Car Car 119.999
17 16 21 Car Car Car 120.002
16 21 22 Car Car C3 119.999
20 19 24 Car Car C1 120.002
19 24 25 Car C1 N1 179.974
TORSION ANGLES
1 2 4 5 179.974
3 2 4 5 0.026
2 4 5 6 179.974
4 5 6 7 179.974
5 6 7 8 0.026
5 6 7 9 179.974
5 6 7 16 179.974
6 7 9 10 0.026
6 7 9 15 179.974
8 7 9 10 179.974
8 7 9 15 0.026
16 7 9 10 179.974
16 7 9 15 0.026
7 9 10 11 179.974
15 9 10 11 0.026
9 10 11 12 0.026
10 11 12 13 179.974
10 11 12 14 0.026
11 12 14 15 0.026
13 12 14 15 179.974
12 14 15 9 0.026
7 9 15 14 179.974
10 9 15 14 0.026
6 7 16 17 0.026
6 7 16 21 179.974
8 7 16 17 179.974
8 7 16 21 0.026
9 7 16 17 0.026
9 7 16 21 179.974
7 16 17 18 179.974
21 16 17 18 0.026
16 17 18 19 0.026
17 18 19 20 0.026
17 18 19 24 179.974
18 19 20 21 0.026
24 19 20 21 179.974
19 20 21 16 0.026
19 20 21 22 179.974
7 16 21 20 179.974
7 16 21 22 0.026
17 16 21 20 0.026
17 16 21 22 179.974
20 21 22 23 179.974
16 21 22 23 0.026
18 19 24 25 179.974
20 19 24 25 0.026
CHIRAL ATOMS
C 7 is chiral: counterclockwise
|