ChemSpider 2D Image | (3R,5S)-5-(2-Fluoro-6-isopropoxyphenyl)-3-hydroxy-1-[4-(trifluoromethoxy)benzyl]-2-pyrrolidinone | C21H21F4NO4

(3R,5S)-5-(2-Fluoro-6-isopropoxyphenyl)-3-hydroxy-1-[4-(trifluoromethoxy)benzyl]-2-pyrrolidinone

  • Molecular FormulaC21H21F4NO4
  • Average mass427.389 Da
  • Monoisotopic mass427.140686 Da
  • ChemSpider ID76770876

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(3R,5S)-5-(2-Fluor-6-isopropoxyphenyl)-3-hydroxy-1-[4-(trifluormethoxy)benzyl]-2-pyrrolidinon [German] [ACD/IUPAC Name]
(3R,5S)-5-(2-Fluoro-6-isopropoxyphenyl)-3-hydroxy-1-[4-(trifluoromethoxy)benzyl]-2-pyrrolidinone [ACD/IUPAC Name]
(3R,5S)-5-(2-Fluoro-6-isopropoxyphényl)-3-hydroxy-1-[4-(trifluorométhoxy)benzyl]-2-pyrrolidinone [French] [ACD/IUPAC Name]
2-Pyrrolidinone, 5-[2-fluoro-6-(1-methylethoxy)phenyl]-3-hydroxy-1-[[4-(trifluoromethoxy)phenyl]methyl]-, (3R,5S)- [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 501.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.1±3.0 kJ/mol
Flash Point: 257.1±30.1 °C
Index of Refraction: 1.544
Molar Refractivity: 100.4±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.55
ACD/LogD (pH 5.5): 3.76
ACD/BCF (pH 5.5): 424.17
ACD/KOC (pH 5.5): 2644.84
ACD/LogD (pH 7.4): 3.76
ACD/BCF (pH 7.4): 424.17
ACD/KOC (pH 7.4): 2644.82
Polar Surface Area: 59 Å2
Polarizability: 39.8±0.5 10-24cm3
Surface Tension: 44.2±3.0 dyne/cm
Molar Volume: 317.7±3.0 cm3

Click to predict properties on the Chemicalize site


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