Sign In Join Free

Products Information

[2-Hydroxy-2-(4-trifluoromethyl-phenyl)-ethyl]-carbamic acid tert-butyl ester
[2-Hydroxy-2-(4-trifluoromethyl-phenyl)-ethyl]-carbamic acid tert-butyl ester ID: B204080
CAS:864539-94-6
Supplier:BEYOND PHARMATECH CORPORATION LIMITED

Get a quote


SMILES:c1c(ccc(c1)C(CNC(=O)OC(C)(C)C)O)C(F)(F)F	
FORMULA: C14H18F3NO3
MASS: 305.2928
EXACT MASS: 305.1238781
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    1.5855     1.7979     1.5855     1.0374     0.5980     1.0375 
   C   8    2.0749     2.1599     1.7969     1.1969     1.0357     1.5840 
   N   9    2.6099     2.7441     2.3948     1.7948     1.5820     2.0731 
   O  10    1.7969     2.1599     2.0748     1.5839     1.0356     1.1969 
   O  11    2.1570     2.3935     2.1570     1.5813     1.1935     1.5813 
   C  12    1.7946     2.1576     2.0729     1.5822     1.0337     1.1946 
   C  13    2.3314     2.7371     2.6708     2.1722     1.6316     1.7380 
   C  14    1.3117     1.5919     1.4750     1.0018     0.4358     0.7406 
   C  15    1.5822     2.0729     2.1578     1.7948     1.1948     1.0337 
   C  16    2.7412     2.9915     2.7412     2.1551     1.7915     2.1551 
   O  17    2.9905     3.3310     3.1653     2.6059     2.1537     2.3905 
   C  18    1.0371     0.5983     1.0384     1.5862     1.7983     1.5854 
   F  19    1.4328     0.8449     0.9015     1.5002     1.8946     1.8683 
   F  20    1.5835     1.1962     1.5843     2.1599     2.3962     2.1593 
   F  21    0.9018     0.8467     1.4348     1.8699     1.8954     1.5003 

              C   7      C   8      N   9      O  10      O  11      C  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 
   O  11    0.5956     0.5968     0.5992     0.5966     0.0000 
   C  12    0.5969     1.0357     1.1971     0.0023     0.5979     0.0000 
   C  13    1.1536     1.4308     1.3372     0.5960     0.8456     0.5979 
   C  14    0.3112     0.9018     1.3389     0.5998     0.8455     0.5979 
   C  15    1.0358     1.5825     1.7951     0.5992     1.1959     0.5979 
   C  16    1.1936     1.0337     0.5969     1.0336     0.5980     1.0357 
   O  17    1.5798     1.5802     1.1948     1.1936     1.0357     1.1959 
   C  18    2.3962     2.7448     3.3338     2.7442     2.9918     2.7420 
   F  19    2.4693     2.6963     3.2940     2.9164     3.0507     2.9143 
   F  20    2.9942     3.3338     3.9255     3.3334     3.5897     3.3311 
   F  21    2.4700     2.9175     3.4774     2.6964     3.0512     2.6940 

              C  13      C  14      C  15      C  16      O  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    1.1958     0.0000 
   C  15    0.8456     0.8456     0.0000 
   C  16    0.9005     1.4315     1.5820     0.0000 
   O  17    0.7410     1.7395     1.5820     0.5979     0.0000 
   C  18    3.3127     2.1860     2.6079     3.5898     3.9229     0.0000 
   F  19    3.5080     2.3229     2.8975     3.6390     4.0453     0.5979 
   F  20    3.8950     2.7816     3.1657     4.1877     4.5163     0.5979 
   F  21    3.2180     2.2081     2.4334     3.6394     3.8896     0.5979 

              F  19      F  20      F  21
              ---------------------------------
   F  19    0.0000 
   F  20    0.8456     0.0000 
   F  21    1.1958     0.8456     0.0000 



ATOMIC CHARGES
   C   1    0.0036067156
   C   2    0.0714026920
   C   3    0.0036067156
   C   4   -0.0018380924
   C   5    0.0094525083
   C   6   -0.0018380924
   C   7    0.1959227462
   C   8    0.1559682003
   N   9   -0.1656435877
   O  10   -0.2163738536
   O  11   -0.4407964037
   C  12    0.1378771195
   C  13    0.0437421792
   C  14    0.0437421792
   C  15    0.0437421792
   C  16    0.4209883097
   O  17   -0.2245659126
   C  18    0.4185777536
   F  19   -0.1658577853
   F  20   -0.1658577853
   F  21   -0.1658577853


BOND ANGLES
   2    1    6  Car  Car  Car    120.001
   1    2   18  Car  Car   C3    119.873
   3    2   18  Car  Car   C3    120.126
   1    2    3  Car  Car  Car    120.001
   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    119.991
   6    5    7  Car  Car   C3    120.008
   1    6    5  Car  Car  Car    119.999
   5    7   10  Car   C3   O3    119.991
   8    7   10   C3   C3   O3    119.996
   5    7    8  Car   C3   C3    120.013
   7    8    9   C3   C3  Nam    120.009
   8    9   16   C3  Nam   C2    119.804
  12   11   16   C3   O3   C2    119.997
  11   12   13   O3   C3   C3     90.000
  11   12   14   O3   C3   C3     89.992
  11   12   15   O3   C3   C3    179.974
  13   12   14   C3   C3   C3    179.974
  13   12   15   C3   C3   C3     90.000
  14   12   15   C3   C3   C3     90.008
   9   16   17  Nam   C2   O2    179.808
   9   16   11  Nam   C2   O3     60.193
  11   16   17   O3   C2   O2    119.999
   2   18   19  Car   C3    F     89.869
   2   18   20  Car   C3    F    179.869
   2   18   21  Car   C3    F     90.123
  19   18   20    F   C3    F     90.000
  19   18   21    F   C3    F    179.974
  20   18   21    F   C3    F     90.008


TORSION ANGLES
   7    8    9   16      0.026
   8    9   16   17    179.974
   8    9   16   11      0.026
   1    2   18   19    179.974
   1    2   18   20    179.974
   1    2   18   21      0.026
   3    2   18   19      0.026
   3    2   18   20      0.026
   3    2   18   21    179.974
   6    1    2   18    179.974
   6    1    2    3      0.026
  18    2    3    4    179.974
   1    2    3    4      0.026
   2    3    4    5      0.026
   3    4    5    6      0.026
   3    4    5    7    179.974
  16   11   12   13      0.026
  16   11   12   14    179.974
  16   11   12   15    180.000
  12   11   16    9    179.974
  12   11   16   17      0.026
   4    5    6    1      0.026
   7    5    6    1    179.974
   5    6    1    2      0.026
   4    5    7   10    179.974
   4    5    7    8      0.026
   6    5    7   10      0.026
   6    5    7    8    179.974
  10    7    8    9      0.026
   5    7    8    9    179.974


CHIRAL ATOMS
   5    7    8    9    179.974