ChemSpider 2D Image | 4-{4-[(2,2-Difluorocyclohexyl)methyl]-5-[4-(4-isopropyl-2-pyrimidinyl)-1-piperazinyl]-4H-1,2,4-triazol-3-yl}benzonitrile | C27H32F2N8

4-{4-[(2,2-Difluorocyclohexyl)methyl]-5-[4-(4-isopropyl-2-pyrimidinyl)-1-piperazinyl]-4H-1,2,4-triazol-3-yl}benzonitrile

  • Molecular FormulaC27H32F2N8
  • Average mass506.593 Da
  • Monoisotopic mass506.271790 Da
  • ChemSpider ID114904801

More details:

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

4-{4-[(2,2-Difluorcyclohexyl)methyl]-5-[4-(4-isopropyl-2-pyrimidinyl)-1-piperazinyl]-4H-1,2,4-triazol-3-yl}benzonitril [German] [ACD/IUPAC Name]
4-{4-[(2,2-Difluorocyclohexyl)methyl]-5-[4-(4-isopropyl-2-pyrimidinyl)-1-piperazinyl]-4H-1,2,4-triazol-3-yl}benzonitrile [ACD/IUPAC Name]
4-{4-[(2,2-Difluorocyclohexyl)méthyl]-5-[4-(4-isopropyl-2-pyrimidinyl)-1-pipérazinyl]-4H-1,2,4-triazol-3-yl}benzonitrile [French] [ACD/IUPAC Name]
Benzonitrile, 4-[4-[(2,2-difluorocyclohexyl)methyl]-5-[4-[4-(1-methylethyl)-2-pyrimidinyl]-1-piperazinyl]-4H-1,2,4-triazol-3-yl]- [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: 696.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 102.0±3.0 kJ/mol
Flash Point: 375.2±34.3 °C
Index of Refraction: 1.656
Molar Refractivity: 140.1±0.5 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 4.63
ACD/LogD (pH 5.5): 4.38
ACD/BCF (pH 5.5): 961.35
ACD/KOC (pH 5.5): 3486.64
ACD/LogD (pH 7.4): 4.84
ACD/BCF (pH 7.4): 2792.82
ACD/KOC (pH 7.4): 10129.12
Polar Surface Area: 87 Å2
Polarizability: 55.6±0.5 10-24cm3
Surface Tension: 49.5±7.0 dyne/cm
Molar Volume: 381.5±7.0 cm3

Click to predict properties on the Chemicalize site


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