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3-(aminomethyl)-5-fluoro-1,3-dihydro-2H-indol-2-one
3-(aminomethyl)-5-fluoro-1,3-dihydro-2H-indol-2-one
ID: BP-11179
CAS:518066-41-6
Supplier:BroadPharm

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SMILES:C1(=O)C(c2c(N1)ccc(c2)F)CN	
FORMULA: C9H9FN2O
MASS: 180.1790
EXACT MASS: 180.0698911
INTERATOMIC DISTANCES

              C   1      C   2      N   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    1.2502     0.0000 
   N   3    1.2502     2.0250     0.0000 
   C   4    2.0239     1.2531     2.0252     0.0000 
   C   5    2.0239     2.0252     1.2531     1.2500     0.0000 
   C   6    3.2577     2.2874     3.2085     1.2507     2.1654     0.0000 
   O   7    1.2500     2.2268     2.2268     3.2359     3.2359     4.4380 
   C   8    3.2577     3.2085     2.2874     2.1654     1.2507     2.5000 
   C   9    4.1350     3.3765     3.7326     2.1625     2.4978     1.2471 
   C  10    2.2277     1.2478     3.2353     2.2274     3.2344     2.8230 
   C  11    4.1350     3.7326     3.3765     2.4978     2.1625     2.1634 
   F  12    5.3197     4.4439     4.9810     3.3054     3.7484     2.1625 
   N  13    2.6055     2.1599     3.8216     3.3445     4.1619     4.0657 

              O   7      C   8      C   9      C  10      C  11      F  12
              ------------------------------------------------------------------
   O   7    0.0000 
   C   8    4.4380     0.0000 
   C   9    5.3740     2.1634     0.0000 
   C  10    2.7203     4.3553     4.0558     0.0000 
   C  11    5.3740     1.2471     1.2500     4.6850     0.0000 
   F  12    6.5413     3.3055     1.2507     4.9135     2.1654     0.0000 
   N  13    2.4827     5.3667     5.2889     1.2511     5.8402     6.1646 

              N  13
              -----------
   N  13    0.0000 



ATOMIC CHARGES
   C   1    0.2507055405
   C   2    0.1210364689
   N   3   -0.1792099926
   C   4    0.0052404652
   C   5    0.0700194003
   C   6    0.0271665170
   O   7   -0.2725913020
   C   8    0.0185935943
   C   9    0.1399261975
   C  10    0.1228440440
   C  11    0.0309513686
   F  12   -0.2041810550
   N  13   -0.1305012466


BOND ANGLES
   2    1    3   C3   C2  Nam    108.172
   2    1    7   C3   C2   O2    125.914
   3    1    7  Nam   C2   O2    125.914
   1    2    4   C2   C3  Car    107.901
   1    2   10   C2   C3   C3    126.197
   4    2   10  Car   C3   C3    125.902
   1    3    5   C2  Nam  Car    107.901
   2    4    6   C3  Car  Car    132.005
   2    4    5   C3  Car  Car    108.013
   5    4    6  Car  Car  Car    119.982
   3    5    8  Nam  Car  Car    132.005
   3    5    4  Nam  Car  Car    108.013
   4    5    8  Car  Car  Car    119.982
   4    6    9  Car  Car  Car    119.941
   5    8   11  Car  Car  Car    119.941
   6    9   12  Car  Car    F    119.941
   6    9   11  Car  Car  Car    120.077
  11    9   12  Car  Car    F    119.982
   2   10   13   C3   C3   N3    119.612
   8   11    9  Car  Car  Car    120.077


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


CHIRAL ATOMS
  12    9   11    8    179.974