(βS)-β-[[2-(3-Chlorophenyl)acetyl]amino]-4-(trifluoromethyl)benzenebutanoic acid
C19H17ClF3NO3
1322598-09-3 Copyright (C) 2025 ACS
 27 28  0  0  1  0  0  0  0  0999 V2000
    7.7000    5.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4700    4.0011    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0100    4.0011    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    2.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7800    5.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4700    1.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3200    5.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0100    6.6684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0100    1.3336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5400    5.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5400    3.7947    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.3347    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5400    6.8747    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.9400    8.0021    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.1600    5.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3900    6.6684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3900    4.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8500    6.6684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8500    4.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0800    5.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0900    6.6684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6300    6.6684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3200    8.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4000    8.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0900    9.3358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6300    9.3358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 16  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  6  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 22  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 21  1  0  0  0  0
 15 25  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  2  0  0  0  0
 26 27  1  0  0  0  0
M  END
> <cas.rn>
1322598-09-3

> <ca.index.name>
Benzenebutanoic acid, β-[[2-(3-chlorophenyl)acetyl]amino]-4-(trifluoromethyl)-, (βS)-

> <molecular.formula>
C19H17ClF3NO3

> <smiles.canonical>
O=C(O)CC(NC(=O)CC=1C=CC=C(Cl)C1)CC2=CC=C(C=C2)C(F)(F)F

> <smiles.isomeric>
C([C@H](NC(CC1=CC(Cl)=CC=C1)=O)CC(O)=O)C2=CC=C(C(F)(F)F)C=C2

> <molecular.weight>
399.79

> <boiling.point.predicted>
579.269±50.00 °C    Press: 760.00 Torr

> <density.predicted>
1.353±0.06 g/cm3    Temp: 25 °C; Press: 760 Torr

> <pka.predicted>
4.244±0.10    Most Acidic Temp: 25 °C

$$$$
