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2-(trifluoromethyl)-1H-imidazole-5-carboxylic acid
2-(trifluoromethyl)-1H-imidazole-5-carboxylic acid ID: AN-36760
CAS:78016-98-5
Supplier:AN PharmaTech Co Ltd

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SMILES:FC(F)(F)c1[nH]c(cn1)C(=O)O	12699991
FORMULA: C5H3F3N2O2
MASS: 180.0847
EXACT MASS: 180.0146620
INTERATOMIC DISTANCES

              F   1      F   2      F   3      O   4      O   5      N   6
              ------------------------------------------------------------------
   F   1    0.0000 
   F   2    1.4142     0.0000 
   F   3    1.4142     2.0000     0.0000 
   O   4    5.3054     4.5811     4.2734     0.0000 
   O   5    4.7267     4.4744     3.4191     1.7321     0.0000 
   N   6    2.7113     2.4070     1.5992     2.6768     2.0886     0.0000 
   N   7    2.7113     1.5992     2.4069     3.0609     3.3318     1.6180 
   C   8    2.0000     1.4142     1.4142     3.3318     3.0608     1.0000 
   C   9    3.5740     2.9488     2.5876     1.7321     1.7321     1.0000 
   C  10    0.9999     1.0000     1.0000     4.3156     3.8543     1.7820 
   C  11    3.5740     2.5876     2.9488     2.0886     2.6767     1.6180 
   C  12    4.4819     3.9455     3.3490     1.0001     1.0000     1.7820 
   H  13    2.7745     2.7754     1.4519     2.9538     1.9696     0.6200 
   H  14    4.1319     3.0435     3.5666     1.9696     2.9537     2.2160 
   H  15    5.8571     5.1837     4.7632     0.6200     1.8397     3.1840 

              N   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   N   7    0.0000 
   C   8    0.9999     0.0000 
   C   9    1.6180     1.6180     0.0000 
   C  10    1.7821     1.0001     2.5876     0.0000 
   C  11    1.0000     1.6180     0.9999     2.5876     0.0000 
   C  12    2.5876     2.5876     1.0001     3.5202     1.7821     0.0000 
   H  13    2.2159     1.4537     1.4537     1.9763     2.2159     1.9763 
   H  14    1.4538     2.2160     1.4537     3.1610     0.6201     1.9763 
   H  15    3.6771     3.9055     2.2901     4.8764     2.7084     1.4158 

              H  13      H  14      H  15
              ---------------------------------
   H  13    0.0000 
   H  14    2.7973     0.0000 
   H  15    3.3853     2.5719     0.0000 



ATOMIC CHARGES
   F   1   -0.1632016697
   F   2   -0.1632016697
   F   3   -0.1632016697
   O   4   -0.4760844576
   O   5   -0.2434246377
   N   6   -0.3295728392
   N   7   -0.2317286301
   C   8    0.2127471352
   C   9    0.1439515282
   C  10    0.4503851774
   C  11    0.0602043823
   C  12    0.3548123761
   H  13    0.1675156563
   H  14    0.0853427207
   H  15    0.2954565974


BOND ANGLES
  12    4   15   C2   O3   HO    119.997
   8    6    9  Car  Nar  Car    107.997
   8    6   13  Car  Nar   HC    126.001
   9    6   13  Car  Nar   HC    126.001
   8    7   11  Car  Nar  Car    108.000
   6    8    7  Nar  Car  Nar    108.001
   6    8   10  Nar  Car   C3    125.995
   7    8   10  Nar  Car   C3    126.004
   6    9   11  Nar  Car  Car    108.001
   6    9   12  Nar  Car   C2    125.995
  11    9   12  Car  Car   C2    126.004
   1   10    2    F   C3    F     90.002
   1   10    3    F   C3    F     90.005
   1   10    8    F   C3  Car    179.974
   2   10    3    F   C3    F    179.974
   2   10    8    F   C3  Car     89.995
   3   10    8    F   C3  Car     89.998
   7   11    9  Nar  Car  Car    108.000
   7   11   14  Nar  Car   HC    126.005
   9   11   14  Car  Car   HC    125.995
   4   12    5   O3   C2   O2    120.001
   4   12    9   O3   C2  Car    119.995
   5   12    9   O2   C2  Car    120.004


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