ChemSpider 2D Image | N-{[5-(1-{[2,6-Dimethyl-4'-(trifluoromethoxy)-4-biphenylyl]oxy}-3-methylbutyl)-2-thienyl]carbonyl}-beta-alanine | C28H30F3NO5S

N-{[5-(1-{[2,6-Dimethyl-4'-(trifluoromethoxy)-4-biphenylyl]oxy}-3-methylbutyl)-2-thienyl]carbonyl}-β-alanine

  • Molecular FormulaC28H30F3NO5S
  • Average mass549.602 Da
  • Monoisotopic mass549.179688 Da
  • ChemSpider ID10125567

More details:

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

N-{[5-(1-{[2,6-Dimethyl-4'-(trifluormethoxy)-4-biphenylyl]oxy}-3-methylbutyl)-2-thienyl]carbonyl}-β-alanin [German] [ACD/IUPAC Name]
N-{[5-(1-{[2,6-Dimethyl-4'-(trifluoromethoxy)-4-biphenylyl]oxy}-3-methylbutyl)-2-thienyl]carbonyl}-β-alanine [ACD/IUPAC Name]
N-{[5-(1-{[2,6-Diméthyl-4'-(trifluorométhoxy)-4-biphénylyl]oxy}-3-méthylbutyl)-2-thiényl]carbonyl}-β-alanine [French] [ACD/IUPAC Name]
β-Alanine, N-[[5-[1-[[2,6-dimethyl-4'-(trifluoromethoxy)[1,1'-biphenyl]-4-yl]oxy]-3-methylbutyl]-2-thienyl]carbonyl]- [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: 647.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 100.3±3.0 kJ/mol
Flash Point: 345.1±31.5 °C
Index of Refraction: 1.554
Molar Refractivity: 140.1±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 2
ACD/LogP: 7.26
ACD/LogD (pH 5.5): 5.26
ACD/BCF (pH 5.5): 2973.60
ACD/KOC (pH 5.5): 4759.54
ACD/LogD (pH 7.4): 3.47
ACD/BCF (pH 7.4): 48.63
ACD/KOC (pH 7.4): 77.84
Polar Surface Area: 113 Å2
Polarizability: 55.6±0.5 10-24cm3
Surface Tension: 42.8±3.0 dyne/cm
Molar Volume: 437.0±3.0 cm3

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