ChemSpider 2D Image | (1S)-1-[3-(Dimethylamino)propyl]-1-(3-fluorophenyl)-1,3-dihydro-2-benzofuran-5-carbonitrile | C20H21FN2O

(1S)-1-[3-(Dimethylamino)propyl]-1-(3-fluorophenyl)-1,3-dihydro-2-benzofuran-5-carbonitrile

  • Molecular FormulaC20H21FN2O
  • Average mass324.392 Da
  • Monoisotopic mass324.163788 Da
  • ChemSpider ID23089140

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(1S)-1-[3-(Dimethylamino)propyl]-1-(3-fluorophenyl)-1,3-dihydro-2-benzofuran-5-carbonitrile [ACD/IUPAC Name]
(1S)-1-[3-(Diméthylamino)propyl]-1-(3-fluorophényl)-1,3-dihydro-2-benzofurane-5-carbonitrile [French] [ACD/IUPAC Name]
(1S)-1-[3-(Dimethylamino)propyl]-1-(3-fluorphenyl)-1,3-dihydro-2-benzofuran-5-carbonitril [German] [ACD/IUPAC Name]
5-Isobenzofurancarbonitrile, 1-[3-(dimethylamino)propyl]-1-(3-fluorophenyl)-1,3-dihydro-, (1S)- [ACD/Index Name]
MFCD06407826 [MDL number]
S-Citalopram

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 434.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 69.1±3.0 kJ/mol
Flash Point: 216.7±28.7 °C
Index of Refraction: 1.591
Molar Refractivity: 92.1±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.51
ACD/LogD (pH 5.5): 0.34
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.47
ACD/LogD (pH 7.4): 1.27
ACD/BCF (pH 7.4): 1.68
ACD/KOC (pH 7.4): 12.59
Polar Surface Area: 36 Å2
Polarizability: 36.5±0.5 10-24cm3
Surface Tension: 49.9±5.0 dyne/cm
Molar Volume: 272.6±5.0 cm3

Click to predict properties on the Chemicalize site


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