ChemSpider 2D Image | 1-[(2R,4R)-2-(Fluoromethyl)-2-methyl-7-(trifluoromethyl)-3,4-dihydro-2H-chromen-4-yl]-3-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)urea | C21H19F4N3O4

1-[(2R,4R)-2-(Fluoromethyl)-2-methyl-7-(trifluoromethyl)-3,4-dihydro-2H-chromen-4-yl]-3-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)urea

  • Molecular FormulaC21H19F4N3O4
  • Average mass453.387 Da
  • Monoisotopic mass453.131165 Da
  • ChemSpider ID58884624

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

1-[(2R,4R)-2-(Fluormethyl)-2-methyl-7-(trifluormethyl)-3,4-dihydro-2H-chromen-4-yl]-3-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)harnstoff [German] [ACD/IUPAC Name]
1-[(2R,4R)-2-(Fluoromethyl)-2-methyl-7-(trifluoromethyl)-3,4-dihydro-2H-chromen-4-yl]-3-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)urea [ACD/IUPAC Name]
1-[(2R,4R)-2-(Fluorométhyl)-2-méthyl-7-(trifluorométhyl)-3,4-dihydro-2H-chromén-4-yl]-3-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)urée [French] [ACD/IUPAC Name]
Urea, N-(3,4-dihydro-3-oxo-2H-1,4-benzoxazin-6-yl)-N'-[(2R,4R)-2-(fluoromethyl)-3,4-dihydro-2-methyl-7-(trifluoromethyl)-2H-1-benzopyran-4-yl]- [ACD/Index Name]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 566.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 85.1±3.0 kJ/mol
Flash Point: 296.5±30.1 °C
Index of Refraction: 1.592
Molar Refractivity: 104.2±0.4 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.30
ACD/LogD (pH 5.5): 3.57
ACD/BCF (pH 5.5): 303.67
ACD/KOC (pH 5.5): 2082.04
ACD/LogD (pH 7.4): 3.57
ACD/BCF (pH 7.4): 303.62
ACD/KOC (pH 7.4): 2081.69
Polar Surface Area: 89 Å2
Polarizability: 41.3±0.5 10-24cm3
Surface Tension: 54.2±5.0 dyne/cm
Molar Volume: 307.7±5.0 cm3

Click to predict properties on the Chemicalize site


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