ChemSpider 2D Image | 3-{[(1R)-2,2-Difluoro-1-hydroxy-7-(methylsulfonyl)-2,3-dihydro-1H-inden-4-yl]oxy}-5-fluorobenzonitrile | C17H12F3NO4S

3-{[(1R)-2,2-Difluoro-1-hydroxy-7-(methylsulfonyl)-2,3-dihydro-1H-inden-4-yl]oxy}-5-fluorobenzonitrile

  • Molecular FormulaC17H12F3NO4S
  • Average mass383.342 Da
  • Monoisotopic mass383.043915 Da
  • ChemSpider ID35308227
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

3-{[(1R)-2,2-Difluor-1-hydroxy-7-(methylsulfonyl)-2,3-dihydro-1H-inden-4-yl]oxy}-5-fluorbenzonitril [German] [ACD/IUPAC Name]
3-{[(1R)-2,2-Difluoro-1-hydroxy-7-(methylsulfonyl)-2,3-dihydro-1H-inden-4-yl]oxy}-5-fluorobenzonitrile [ACD/IUPAC Name]
3-{[(1R)-2,2-Difluoro-1-hydroxy-7-(méthylsulfonyl)-2,3-dihydro-1H-indén-4-yl]oxy}-5-fluorobenzonitrile [French] [ACD/IUPAC Name]
Benzonitrile, 3-[[(1R)-2,2-difluoro-2,3-dihydro-1-hydroxy-7-(methylsulfonyl)-1H-inden-4-yl]oxy]-5-fluoro- [ACD/Index Name]
1672666-67-9 [RN]
PT-2385 (R enantiomer)
PT-2385 R enantiomer
PT-2385 R-Enantiomer

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.6±0.1 g/cm3
Boiling Point: 524.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 84.1±3.0 kJ/mol
Flash Point: 271.1±30.1 °C
Index of Refraction: 1.613
Molar Refractivity: 84.9±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.80
ACD/LogD (pH 5.5): 1.77
ACD/BCF (pH 5.5): 12.97
ACD/KOC (pH 5.5): 217.88
ACD/LogD (pH 7.4): 1.77
ACD/BCF (pH 7.4): 12.97
ACD/KOC (pH 7.4): 217.85
Polar Surface Area: 96 Å2
Polarizability: 33.7±0.5 10-24cm3
Surface Tension: 63.2±5.0 dyne/cm
Molar Volume: 243.8±5.0 cm3

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