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ethyl 2-[(trifluoroacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl 2-[(trifluoroacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate ID: BBC/396
Supplier:Aronis

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SMILES:c1(c(c2c(s1)CCCC2)C(=O)OCC)NC(=O)C(F)(F)F	
FORMULA: C13H14F3NO3S
MASS: 321.3154
EXACT MASS: 321.0646490
INTERATOMIC DISTANCES

              C   1      C   2      S   3      C   4      N   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    1.3427     0.0000 
   S   3    1.3359     2.1666     0.0000 
   C   4    2.1610     1.3334     2.1603     0.0000 
   N   5    1.3333     2.3872     2.3758     3.4549     0.0000 
   C   6    2.1584     2.1603     1.3334     1.3334     3.4501     0.0000 
   C   7    2.3066     2.7922     3.5673     4.0856     1.3314     4.4414 
   C   8    3.5352     4.1337     4.6921     5.4205     2.3179     5.6934 
   C   9    2.3956     1.3454     3.4709     2.3895     2.9231     3.4655 
   O  10    2.8947     2.8316     4.2302     4.1587     2.3347     4.8346 
   O  11    3.5854     2.3168     4.4591     2.7965     4.2505     4.0932 
   F  12    3.3513     4.3267     4.2275     5.4684     2.0208     5.4205 
   F  13    4.8245     5.4753     5.9083     6.7581     3.5459     6.9789 
   F  14    4.1667     4.3626     5.4567     5.6961     3.2029     6.2495 
   O  15    2.8071     2.3247     4.1050     3.5848     2.6835     4.4605 
   C  16    3.4775     2.4341     3.4235     1.3349     4.7380     2.3127 
   C  17    3.4743     3.4235     2.4341     2.3127     4.7309     1.3349 
   C  18    4.1480     3.5475     5.4382     4.7033     3.9333     5.7077 
   C  19    4.4261     3.6116     3.9916     2.3208     5.7486     2.6766 
   C  20    4.4249     3.9916     3.6116     2.6766     5.7457     2.3208 
   C  21    4.9697     4.6401     6.3031     5.8833     4.4135     6.7686 

              C   7      C   8      C   9      O  10      O  11      F  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.3416     0.0000 
   C   9    2.6723     3.9133     0.0000 
   O  10    1.1637     1.9385     2.1516     0.0000 
   O  11    3.9489     5.1157     1.3333     3.2286     0.0000 
   F  12    1.8914     1.3333     4.5120     2.9291     5.8179     0.0000 
   F  13    2.6833     1.3417     5.2045     3.1244     6.3520     1.8915 
   F  14    1.8974     1.3417     3.7184     1.5793     4.6940     2.6750 
   O  15    1.8440     2.8395     1.3378     0.9164     2.3152     3.7217 
   C  16    5.2163     6.5572     3.0170     5.0756     2.7964     6.7311 
   C  17    5.7702     7.0058     4.6628     6.1608     5.0737     6.6528 
   C  18    2.8611     3.4297     2.3154     1.6989     2.6701     4.5785 
   C  19    6.3965     7.7351     4.3485     6.3619     4.1063     7.7688 
   C  20    6.6294     7.9288     5.0209     6.8229     5.0789     7.7351 
   C  21    3.1299     3.1405     3.5358     2.1090     4.0079     4.4505 

              F  13      F  14      O  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   F  13    0.0000 
   F  14    1.8975     0.0000 
   O  15    4.0404     2.4138     0.0000 
   C  16    7.8983     6.6528     4.3461     0.0000 
   C  17    8.2746     7.5844     5.7465     2.6750     0.0000 
   C  18    4.3521     2.4687     1.3414     5.2322     6.9536     0.0000 
   C  19    9.0747     7.9307     5.6677     1.3458     2.3191     6.5780 
   C  20    9.2403     8.3371     6.2584     2.3191     1.3458     7.3298 
   C  21    3.6784     1.8561     2.3154     6.5202     8.0612     1.3378 

              C  19      C  20      C  21
              ---------------------------------
   C  19    0.0000 
   C  20    1.3334     0.0000 
   C  21    7.8635     8.5461     0.0000 



ATOMIC CHARGES
   C   1    0.1085963257
   C   2    0.0932612265
   S   3   -0.0749151270
   C   4   -0.0121395657
   N   5   -0.1653267941
   C   6    0.0047658593
   C   7    0.3413625085
   C   8    0.4714802456
   C   9    0.3426838468
   O  10   -0.2638169346
   O  11   -0.2448394797
   F  12   -0.1619957233
   F  13   -0.1619957233
   F  14   -0.1619957233
   O  15   -0.4453987883
   C  16    0.0268189512
   C  17    0.0326822945
   C  18    0.2088944280
   C  19    0.0050486680
   C  20    0.0055475219
   C  21    0.0512819832


BOND ANGLES
   2    1    3  Car  Car   S2    107.969
   2    1    5  Car  Car  Nam    126.266
   3    1    5   S2  Car  Nam    125.764
   1    2    4  Car  Car  Car    107.704
   1    2    9  Car  Car   C2    126.047
   4    2    9  Car  Car   C2    126.248
   1    3    6  Car   S2  Car    107.916
   2    4   16  Car  Car   C3    131.628
   2    4    6  Car  Car  Car    108.205
   6    4   16  Car  Car   C3    120.167
   1    5    7  Car  Nam   C2    119.902
   3    6   17   S2  Car   C3    131.628
   3    6    4   S2  Car  Car    108.205
   4    6   17  Car  Car   C3    120.167
   5    7    8  Nam   C2   C3    120.259
   5    7   10  Nam   C2   O2    138.592
   8    7   10   C3   C2   O2    101.149
   7    8   12   C2   C3    F     90.000
   7    8   13   C2   C3    F    179.974
   7    8   14   C2   C3    F     90.000
  12    8   13    F   C3    F     90.000
  12    8   14    F   C3    F    179.974
  13    8   14    F   C3    F     90.000
   2    9   11  Car   C2   O2    119.741
   2    9   15  Car   C2   O3    120.090
  11    9   15   O2   C2   O3    120.169
   9   15   18   C2   O3   C3    119.583
   4   16   19  Car   C3   C3    119.937
   6   17   20  Car   C3   C3    119.937
  15   18   21   O3   C3   C3    119.583
  16   19   20   C3   C3   C3    119.897
  17   20   19   C3   C3   C3    119.897


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