ChemSpider 2D Image | Monohydroxy etravirine | C20H15BrN6O2

Monohydroxy etravirine

  • Molecular FormulaC20H15BrN6O2
  • Average mass451.276 Da
  • Monoisotopic mass450.043976 Da
  • ChemSpider ID29787544

More details:

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

1246815-68-8 [RN]
4-({6-Amino-5-brom-2-[(4-cyanphenyl)amino]-4-pyrimidinyl}oxy)-3-(hydroxymethyl)-5-methylbenzonitril [German] [ACD/IUPAC Name]
4-({6-Amino-5-bromo-2-[(4-cyanophenyl)amino]-4-pyrimidinyl}oxy)-3-(hydroxymethyl)-5-methylbenzonitrile [ACD/IUPAC Name]
4-({6-Amino-5-bromo-2-[(4-cyanophényl)amino]-4-pyrimidinyl}oxy)-3-(hydroxyméthyl)-5-méthylbenzonitrile [French] [ACD/IUPAC Name]
Benzonitrile, 4-[[6-amino-5-bromo-2-[(4-cyanophenyl)amino]-4-pyrimidinyl]oxy]-3-(hydroxymethyl)-5-methyl- [ACD/Index Name]
Monohydroxy etravirine
4-[6-amino-5-bromo-2-(4-cyanoanilino)pyrimidin-4-yl]oxy-3-(hydroxymethyl)-5-methylbenzonitrile
4-{[6-Amino-5-bromo-2-(4-cyanoanilino)pyrimidin-4-yl]oxy}-3-(hydroxymethyl)-5-methylbenzonitrile

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

Density: 1.7±0.1 g/cm3
Boiling Point: 675.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 104.1±3.0 kJ/mol
Flash Point: 362.0±34.3 °C
Index of Refraction: 1.725
Molar Refractivity: 108.4±0.4 cm3
#H bond acceptors: 8
#H bond donors: 4
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.55
ACD/LogD (pH 5.5): 2.81
ACD/BCF (pH 5.5): 80.66
ACD/KOC (pH 5.5): 806.09
ACD/LogD (pH 7.4): 2.81
ACD/BCF (pH 7.4): 80.66
ACD/KOC (pH 7.4): 806.13
Polar Surface Area: 141 Å2
Polarizability: 43.0±0.5 10-24cm3
Surface Tension: 97.2±5.0 dyne/cm
Molar Volume: 273.0±5.0 cm3

Click to predict properties on the Chemicalize site


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