ChemSpider 2D Image | 4-{[(1R,2S)-1,2-Dihydroxy-2-methyl-3-(4-nitrophenoxy)propyl]amino}-2-(trifluoromethyl)benzonitrile | C18H16F3N3O5

4-{[(1R,2S)-1,2-Dihydroxy-2-methyl-3-(4-nitrophenoxy)propyl]amino}-2-(trifluoromethyl)benzonitrile

  • Molecular FormulaC18H16F3N3O5
  • Average mass411.332 Da
  • Monoisotopic mass411.104218 Da
  • ChemSpider ID25057164
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

4-{[(1R,2S)-1,2-Dihydroxy-2-methyl-3-(4-nitrophenoxy)propyl]amino}-2-(trifluormethyl)benzonitril [German] [ACD/IUPAC Name]
4-{[(1R,2S)-1,2-Dihydroxy-2-methyl-3-(4-nitrophenoxy)propyl]amino}-2-(trifluoromethyl)benzonitrile [ACD/IUPAC Name]
4-{[(1R,2S)-1,2-Dihydroxy-2-méthyl-3-(4-nitrophénoxy)propyl]amino}-2-(trifluorométhyl)benzonitrile [French] [ACD/IUPAC Name]
Benzonitrile, 4-[[(1R,2S)-1,2-dihydroxy-2-methyl-3-(4-nitrophenoxy)propyl]amino]-2-(trifluoromethyl)- [ACD/Index Name]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 679.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 104.7±3.0 kJ/mol
Flash Point: 364.4±31.5 °C
Index of Refraction: 1.593
Molar Refractivity: 94.0±0.4 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 4.49
ACD/LogD (pH 5.5): 3.19
ACD/BCF (pH 5.5): 157.71
ACD/KOC (pH 5.5): 1302.70
ACD/LogD (pH 7.4): 3.19
ACD/BCF (pH 7.4): 157.71
ACD/KOC (pH 7.4): 1302.69
Polar Surface Area: 131 Å2
Polarizability: 37.3±0.5 10-24cm3
Surface Tension: 62.9±5.0 dyne/cm
Molar Volume: 277.4±5.0 cm3

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