ChemSpider 2D Image | (1S)-1-(4-Fluorophenyl)-1-[3-(methylamino)(3,3-~2~H_2_)propyl]-1,3-dihydro-2-benzofuran-5-carbonitrile | C19H17D2FN2O

(1S)-1-(4-Fluorophenyl)-1-[3-(methylamino)(3,3-2H2)propyl]-1,3-dihydro-2-benzofuran-5-carbonitrile

  • Molecular FormulaC19H17D2FN2O
  • Average mass312.378 Da
  • Monoisotopic mass312.160706 Da
  • ChemSpider ID9430442

  • defined stereocentres - 1 of 1 defined stereocentres

    Non-standard isotope - Non-standard isotope

More details:

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

(1S)-1-(4-Fluorophenyl)-1-[3-(methylamino)(3,3-2H2)propyl]-1,3-dihydro-2-benzofuran-5-carbonitrile [ACD/IUPAC Name]
(1S)-1-(4-Fluorophényl)-1-[3-(méthylamino)(3,3-2H2)propyl]-1,3-dihydro-2-benzofurane-5-carbonitrile [French] [ACD/IUPAC Name]
(1S)-1-(4-Fluorphenyl)-1-[3-(methylamino)(3,3-2H2)propyl]-1,3-dihydro-2-benzofuran-5-carbonitril [German] [ACD/IUPAC Name]
5-Isobenzofurancarbonitrile, 1-(4-fluorophenyl)-1,3-dihydro-1-[3-(methylamino)propyl-3,3-d2]-, (1S)- [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 429.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.5±3.0 kJ/mol
Flash Point: 213.5±28.7 °C
Index of Refraction: 1.593
Molar Refractivity: 87.3±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.25
ACD/LogD (pH 5.5): 0.21
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.20
ACD/LogD (pH 7.4): 0.50
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.35
Polar Surface Area: 45 Å2
Polarizability: 34.6±0.5 10-24cm3
Surface Tension: 50.4±5.0 dyne/cm
Molar Volume: 257.6±5.0 cm3

Click to predict properties on the Chemicalize site


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