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[2-(2,4-Difluoro-phenyl)-2-hydroxy-ethyl]-carbamic acid tert-butyl ester
[2-(2,4-Difluoro-phenyl)-2-hydroxy-ethyl]-carbamic acid tert-butyl ester ID: B204082
CAS:939757-31-0
Supplier:BEYOND PHARMATECH CORPORATION LIMITED

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SMILES:c1c(ccc(c1F)C(CNC(=O)OC(C)(C)C)O)F	
FORMULA: C13H17F2NO3
MASS: 273.2758
EXACT MASS: 273.1176498
INTERATOMIC DISTANCES

              C   1      C   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    0.6000     0.0000 
   C   3    1.0392     0.6000     0.0000 
   C   4    1.2000     1.0392     0.6000     0.0000 
   C   5    1.0392     1.2000     1.0392     0.6000     0.0000 
   C   6    0.6000     1.0392     1.2000     1.0392     0.6000     0.0000 
   C   7    1.5854     1.7979     1.5855     1.0375     0.5979     1.0374 
   C   8    2.0748     2.1598     1.7968     1.1969     1.0356     1.5839 
   N   9    2.6098     2.7440     2.3948     1.7948     1.5819     2.0730 
   O  10    1.7969     2.1599     2.0749     1.5839     1.0356     1.1969 
   F  11    1.0374     0.5979     1.0374     1.5854     1.7979     1.5854 
   F  12    1.0374     1.5855     1.7979     1.5855     1.0374     0.5979 
   O  13    2.1570     2.3935     2.1571     1.5814     1.1936     1.5813 
   C  14    1.7946     2.1577     2.0730     1.5823     1.0338     1.1946 
   C  15    2.3314     2.7371     2.6709     2.1723     1.6317     1.7380 
   C  16    1.3116     1.5919     1.4750     1.0017     0.4358     0.7405 
   C  17    1.5822     2.0729     2.1578     1.7948     1.1948     1.0337 
   C  18    2.7411     2.9915     2.7412     2.1551     1.7915     2.1550 
   O  19    2.9904     3.3309     3.1653     2.6059     2.1537     2.3904 

              C   7      C   8      N   9      O  10      F  11      F  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    0.5979     0.0000 
   N   9    1.0356     0.5979     0.0000 
   O  10    0.5979     1.0356     1.1958     0.0000 
   F  11    2.3958     2.7440     3.3331     2.7440     0.0000 
   F  12    1.1979     1.7958     2.1578     1.0374     2.0748     0.0000 
   O  13    0.5956     0.5969     0.5991     0.5967     2.9914     1.5821 
   C  14    0.5969     1.0358     1.1970     0.0022     2.7419     1.0354 
   C  15    1.1536     1.4309     1.3372     0.5960     3.3126     1.4305 
   C  16    0.3112     0.9018     1.3389     0.5999     2.1856     0.9014 
   C  17    1.0357     1.5825     1.7949     0.5991     2.6080     0.5967 
   C  18    1.1936     1.0338     0.5969     1.0336     3.5894     2.0710 
   O  19    1.5798     1.5803     1.1948     1.1936     3.9226     2.1550 

              O  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   O  13    0.0000 
   C  14    0.5979     0.0000 
   C  15    0.8456     0.5979     0.0000 
   C  16    0.8456     0.5980     1.1959     0.0000 
   C  17    1.1958     0.5979     0.8455     0.8456     0.0000 
   C  18    0.5979     1.0356     0.9005     1.4316     1.5819     0.0000 
   O  19    1.0356     1.1958     0.7410     1.7396     1.5819     0.5979 

              O  19
              -----------
   O  19    0.0000 



ATOMIC CHARGES
   C   1    0.0590003238
   C   2    0.1423660309
   C   3    0.0295394304
   C   4    0.0027587044
   C   5    0.0370835569
   C   6    0.1407880063
   C   7    0.1980725632
   C   8    0.1560450003
   N   9   -0.1656425393
   O  10   -0.2162962840
   F  11   -0.2040965941
   F  12   -0.2043478534
   O  13   -0.4407964037
   C  14    0.1378771195
   C  15    0.0437421792
   C  16    0.0437421792
   C  17    0.0437421792
   C  18    0.4209883135
   O  19   -0.2245659126


BOND ANGLES
   2    1    6  Car  Car  Car    120.001
   1    2    3  Car  Car  Car    120.001
   1    2   11  Car  Car    F    119.996
   3    2   11  Car  Car    F    120.004
   2    3    4  Car  Car  Car    119.999
   3    4    5  Car  Car  Car    120.001
   4    5    6  Car  Car  Car    120.001
   4    5    7  Car  Car   C3    120.004
   6    5    7  Car  Car   C3    119.995
   5    6   12  Car  Car    F    120.001
   1    6   12  Car  Car    F    120.001
   1    6    5  Car  Car  Car    119.999
   5    7    8  Car   C3   C3    119.992
   5    7   10  Car   C3   O3    120.004
   8    7   10   C3   C3   O3    120.004
   7    8    9   C3   C3  Nam    119.992
   8    9   18   C3  Nam   C2    119.812
  14   13   18   C3   O3   C2    119.992
  13   14   15   O3   C3   C3     90.008
  13   14   16   O3   C3   C3     89.995
  13   14   17   O3   C3   C3    179.974
  15   14   16   C3   C3   C3    179.974
  15   14   17   C3   C3   C3     90.000
  16   14   17   C3   C3   C3     89.996
   9   18   19  Nam   C2   O2    179.808
   9   18   13  Nam   C2   O3     60.188
  13   18   19   O3   C2   O2    120.004


TORSION ANGLES
   6    1    2    3      0.026
   6    1    2   11    179.974
   1    2    3    4      0.026
  11    2    3    4    179.974
   2    3    4    5      0.026
   3    4    5    6      0.026
   3    4    5    7    179.974
   4    5    6   12    179.974
   4    5    6    1      0.026
   7    5    6   12      0.026
   7    5    6    1    179.974
  12    6    1    2    179.974
   5    6    1    2      0.026
   4    5    7    8      0.026
   4    5    7   10    179.974
   6    5    7    8    179.974
   6    5    7   10      0.026
   5    7    8    9    179.974
  10    7    8    9      0.026
   7    8    9   18      0.026
   8    9   18   19    179.974
   8    9   18   13      0.026
  18   13   14   15      0.026
  18   13   14   16    179.974
  18   13   14   17    179.974
  14   13   18    9    179.974
  14   13   18   19      0.026


CHIRAL ATOMS
  14   13   18   19      0.026