ChemSpider 2D Image | 6-[1-(2,2-Difluoro-3-hydroxypropyl)-5-(4-fluorophenyl)-3-methyl-1H-pyrazol-4-yl]-2H-1,4-benzoxazin-3(4H)-one | C21H18F3N3O3

6-[1-(2,2-Difluoro-3-hydroxypropyl)-5-(4-fluorophenyl)-3-methyl-1H-pyrazol-4-yl]-2H-1,4-benzoxazin-3(4H)-one

  • Molecular FormulaC21H18F3N3O3
  • Average mass417.381 Da
  • Monoisotopic mass417.130035 Da
  • ChemSpider ID35036028

More details:

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

2H-1,4-Benzoxazin-3(4H)-one, 6-[1-(2,2-difluoro-3-hydroxypropyl)-5-(4-fluorophenyl)-3-methyl-1H-pyrazol-4-yl]- [ACD/Index Name]
6-[1-(2,2-Difluor-3-hydroxypropyl)-5-(4-fluorphenyl)-3-methyl-1H-pyrazol-4-yl]-2H-1,4-benzoxazin-3(4H)-on [German] [ACD/IUPAC Name]
6-[1-(2,2-Difluoro-3-hydroxypropyl)-5-(4-fluorophenyl)-3-methyl-1H-pyrazol-4-yl]-2H-1,4-benzoxazin-3(4H)-one [ACD/IUPAC Name]
6-[1-(2,2-Difluoro-3-hydroxypropyl)-5-(4-fluorophényl)-3-méthyl-1H-pyrazol-4-yl]-2H-1,4-benzoxazin-3(4H)-one [French] [ACD/IUPAC Name]
HFN
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL3337829/

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

Density: 1.4±0.1 g/cm3
Boiling Point: 580.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 91.3±3.0 kJ/mol
Flash Point: 304.8±30.1 °C
Index of Refraction: 1.621
Molar Refractivity: 102.2±0.5 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.53
ACD/LogD (pH 5.5): 2.71
ACD/BCF (pH 5.5): 67.24
ACD/KOC (pH 5.5): 707.65
ACD/LogD (pH 7.4): 2.71
ACD/BCF (pH 7.4): 67.25
ACD/KOC (pH 7.4): 707.74
Polar Surface Area: 76 Å2
Polarizability: 40.5±0.5 10-24cm3
Surface Tension: 46.1±7.0 dyne/cm
Molar Volume: 290.8±7.0 cm3

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