ChemSpider 2D Image | (4S,5R,6S)-5-(4-Chlorobenzoyl)-6-(2-fluorophenyl)-4-hydroxy-4-(trifluoromethyl)tetrahydro-2(1H)-pyrimidinone | C18H13ClF4N2O3

(4S,5R,6S)-5-(4-Chlorobenzoyl)-6-(2-fluorophenyl)-4-hydroxy-4-(trifluoromethyl)tetrahydro-2(1H)-pyrimidinone

  • Molecular FormulaC18H13ClF4N2O3
  • Average mass416.754 Da
  • Monoisotopic mass416.055084 Da
  • ChemSpider ID62301415

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(4S,5R,6S)-5-(4-Chlorbenzoyl)-6-(2-fluorphenyl)-4-hydroxy-4-(trifluormethyl)tetrahydro-2(1H)-pyrimidinon [German] [ACD/IUPAC Name]
(4S,5R,6S)-5-(4-Chlorobenzoyl)-6-(2-fluorophenyl)-4-hydroxy-4-(trifluoromethyl)tetrahydro-2(1H)-pyrimidinone [ACD/IUPAC Name]
(4S,5R,6S)-5-(4-Chlorobenzoyl)-6-(2-fluorophényl)-4-hydroxy-4-(trifluorométhyl)tétrahydro-2(1H)-pyrimidinone [French] [ACD/IUPAC Name]
2(1H)-Pyrimidinone, 5-(4-chlorobenzoyl)-6-(2-fluorophenyl)tetrahydro-4-hydroxy-4-(trifluoromethyl)-, (4S,5R,6S)- [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: 593.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 93.1±3.0 kJ/mol
Flash Point: 312.9±30.1 °C
Index of Refraction: 1.558
Molar Refractivity: 90.5±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.92
ACD/LogD (pH 5.5): 3.47
ACD/BCF (pH 5.5): 256.96
ACD/KOC (pH 5.5): 1847.40
ACD/LogD (pH 7.4): 3.47
ACD/BCF (pH 7.4): 252.81
ACD/KOC (pH 7.4): 1817.59
Polar Surface Area: 78 Å2
Polarizability: 35.9±0.5 10-24cm3
Surface Tension: 46.3±3.0 dyne/cm
Molar Volume: 280.9±3.0 cm3

Click to predict properties on the Chemicalize site


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