ChemSpider 2D Image | 2-({[(2R,4S)-2-[2-(4-Chlorophenyl)ethyl]-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl}sulfanyl)-5-(trifluoromethyl)pyridine | C22H21ClF3N3O2S

2-({[(2R,4S)-2-[2-(4-Chlorophenyl)ethyl]-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl}sulfanyl)-5-(trifluoromethyl)pyridine

  • Molecular FormulaC22H21ClF3N3O2S
  • Average mass483.934 Da
  • Monoisotopic mass483.099518 Da
  • ChemSpider ID25044989

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

2-({[(2R,4S)-2-[2-(4-Chlorophenyl)ethyl]-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl}sulfanyl)-5-(trifluoromethyl)pyridine [ACD/IUPAC Name]
2-({[(2R,4S)-2-[2-(4-Chlorophényl)éthyl]-2-(1H-imidazol-1-ylméthyl)-1,3-dioxolan-4-yl]méthyl}sulfanyl)-5-(trifluorométhyl)pyridine [French] [ACD/IUPAC Name]
2-({[(2R,4S)-2-[2-(4-Chlorphenyl)ethyl]-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl}sulfanyl)-5-(trifluormethyl)pyridin [German] [ACD/IUPAC Name]
Pyridine, 2-[[[(2R,4S)-2-[2-(4-chlorophenyl)ethyl]-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl]thio]-5-(trifluoromethyl)- [ACD/Index Name]
imidazole-dioxolane, 15

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

Density: 1.4±0.1 g/cm3
Boiling Point: 612.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 87.5±3.0 kJ/mol
Flash Point: 323.9±31.5 °C
Index of Refraction: 1.602
Molar Refractivity: 119.7±0.5 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 5.30
ACD/LogD (pH 5.5): 3.66
ACD/BCF (pH 5.5): 168.37
ACD/KOC (pH 5.5): 557.04
ACD/LogD (pH 7.4): 4.92
ACD/BCF (pH 7.4): 3025.52
ACD/KOC (pH 7.4): 10009.70
Polar Surface Area: 74 Å2
Polarizability: 47.4±0.5 10-24cm3
Surface Tension: 45.3±7.0 dyne/cm
Molar Volume: 348.8±7.0 cm3

Click to predict properties on the Chemicalize site


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