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5-Fluoro-1H-indole-3-carboxaldehyde
5-Fluoro-1H-indole-3-carboxaldehyde ID: API-45544
CAS:2338-71-8
Supplier:APIchem

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SMILES:Fc1cc2c([nH]cc2C=O)cc1	ChemMol.com
FORMULA: C9H6FNO
MASS: 163.1484
EXACT MASS: 163.0433420
INTERATOMIC DISTANCES

              F   1      O   2      N   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   F   1    0.0000 
   O   2    4.9282     0.0000 
   N   3    3.9774     3.0519     0.0000 
   C   4    2.6458     2.6707     1.6118     0.0000 
   C   5    3.0000     3.3250     0.9941     1.0000     0.0000 
   C   6    3.5497     1.7320     1.6095     0.9941     1.6117     0.0000 
   C   7    4.2473     2.0845     0.9941     1.6094     1.6094     0.9940 
   C   8    1.7320     3.2471     2.5577     1.0001     1.7321     1.8228 
   C   9    2.6457     4.2883     1.8228     1.7321     1.0001     2.5576 
   C  10    1.0000     4.2281     2.9792     1.7321     2.0000     2.6956 
   C  11    1.7320     4.6690     2.6956     2.0000     1.7321     2.9792 
   C  12    3.9283     1.0000     2.5788     1.7763     2.5818     1.0000 
   H  13    4.4380     3.5301     0.6200     2.2101     1.4479     2.2072 
   H  14    4.8521     1.9633     1.4479     2.2072     2.2072     1.4478 
   H  15    1.8396     3.1202     3.0272     1.4158     2.2901     1.9872 
   H  16    3.1407     4.7377     1.9872     2.2901     1.4158     3.0271 
   H  17    1.8397     5.2887     3.2152     2.6200     2.2901     3.5979 
   H  18    3.6497     1.4158     3.0233     1.9124     2.8444     1.4158 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    2.5962     0.0000 
   C   9    2.5962     2.0000     0.0000 
   C  10    3.3000     1.0000     1.7320     0.0000 
   C  11    3.3000     1.7320     1.0000     1.0000     0.0000 
   C  12    1.7763     2.2533     3.4783     3.2419     3.7443     0.0000 
   H  13    1.4479     3.1227     2.0433     3.4394     3.0069     3.1515 
   H  14    0.6200     3.1774     3.1774     3.9140     3.9140     1.9693 
   H  15    2.8922     0.6200     2.6200     1.4158     2.2901     2.1273 
   H  16    2.8922     2.6200     0.6200     2.2901     1.4158     3.9874 
   H  17    3.8842     2.2900     1.4157     1.4158     0.6200     4.3603 
   H  18    2.3207     2.0978     3.6425     3.0947     3.7431     0.6200 

              H  13      H  14      H  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   H  13    0.0000 
   H  14    1.7221     0.0000 
   H  15    3.6200     3.4235     0.0000 
   H  16    2.0176     3.4235     3.2400     0.0000 
   H  17    3.4575     4.4924     2.8059     1.6199     0.0000 
   H  18    3.6229     2.5733     1.8101     4.2001     4.3410     0.0000 




ATOMIC CHARGES
   F   1   -0.2054673444
   O   2   -0.2956299994
   N   3   -0.3599655649
   C   4    0.0125699614
   C   5    0.0473165005
   C   6    0.0392455851
   C   7    0.0129619434
   C   8   -0.0166301999
   C   9   -0.0350699771
   C  10    0.1241081752
   C  11   -0.0244763371
   C  12    0.1522098735
   H  13    0.1653546871
   H  14    0.0813962336
   H  15    0.0652863881
   H  16    0.0639076019
   H  17    0.0646753149
   H  18    0.1082071581


BOND ANGLES
   5    3    7  Car  Nar  Car    108.092
   5    3   13  Car  Nar   HC    125.954
   7    3   13  Car  Nar   HC    125.953
   5    4    6  Car  Car  Car    107.850
   5    4    8  Car  Car  Car    119.998
   6    4    8  Car  Car  Car    132.152
   3    5    4  Nar  Car  Car    107.855
   3    5    9  Nar  Car  Car    132.147
   4    5    9  Car  Car  Car    119.998
   4    6    7  Car  Car  Car    108.101
   4    6   12  Car  Car   C2    125.951
   7    6   12  Car  Car   C2    125.947
   3    7    6  Nar  Car  Car    108.101
   3    7   14  Nar  Car   HC    125.948
   6    7   14  Car  Car   HC    125.951
   4    8   10  Car  Car  Car    120.001
   4    8   15  Car  Car   HC    119.998
  10    8   15  Car  Car   HC    120.001
   5    9   11  Car  Car  Car    120.001
   5    9   16  Car  Car   HC    119.998
  11    9   16  Car  Car   HC    120.001
   1   10    8    F  Car  Car    119.999
   1   10   11    F  Car  Car    120.001
   8   10   11  Car  Car  Car    120.001
   9   11   10  Car  Car  Car    120.001
   9   11   17  Car  Car   HC    119.998
  10   11   17  Car  Car   HC    120.002
   2   12    6   O2   C2  Car    120.001
   2   12   18   O2   C2   HC    120.001
   6   12   18  Car   C2   HC    119.997


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