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4-[4-(Dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]-3-(hydroxymethyl)benzonitrile
4-[4-(Dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]-3-(hydroxymethyl)benzonitrile ID: API-29015
CAS:103146-25-4
Supplier:APIchem

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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
   1    2    3   C3   N3   C3    119.999
   1    2    4   C3   N3   C3    120.002
   3    2    4   C3   N3   C3    119.999
   2    4    5   N3   C3   C3    120.002
   4    5    6   C3   C3   C3    119.999
   5    6    7   C3   C3   C3    119.999
   6    7    8   C3   C3   O3     90.000
   6    7    9   C3   C3  Car     90.000
   6    7   16   C3   C3  Car    179.974
   8    7    9   O3   C3  Car    179.974
   8    7   16   O3   C3  Car     90.000
   9    7   16  Car   C3  Car     90.000
   7    9   10   C3  Car  Car    119.999
   7    9   15   C3  Car  Car    119.999
  10    9   15  Car  Car  Car    120.002
   9   10   11  Car  Car  Car    119.999
  10   11   12  Car  Car  Car    119.999
  11   12   13  Car  Car    F    119.999
  11   12   14  Car  Car  Car    119.999
  13   12   14    F  Car  Car    120.002
  12   14   15  Car  Car  Car    119.999
   9   15   14  Car  Car  Car    120.002
   7   16   17   C3  Car  Car    119.999
   7   16   21   C3  Car  Car    119.999
  17   16   21  Car  Car  Car    120.002
  16   17   18  Car  Car  Car    119.999
  17   18   19  Car  Car  Car    119.999
  18   19   20  Car  Car  Car    119.999
  18   19   24  Car  Car   C1    119.999
  20   19   24  Car  Car   C1    120.002
  19   20   21  Car  Car  Car    119.999
  16   21   20  Car  Car  Car    120.002
  20   21   22  Car  Car   C3    119.999
  16   21   22  Car  Car   C3    119.999
  21   22   23  Car   C3   O3    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
  20   19   24   25      0.026