ChemSpider 2D Image | (2R)-2-[3-({[3-Fluoro-4-(trifluoromethyl)benzoyl]amino}methyl)-4-methoxybenzyl]butanoic acid | C21H21F4NO4

(2R)-2-[3-({[3-Fluoro-4-(trifluoromethyl)benzoyl]amino}methyl)-4-methoxybenzyl]butanoic acid

  • Molecular FormulaC21H21F4NO4
  • Average mass427.389 Da
  • Monoisotopic mass427.140686 Da
  • ChemSpider ID23265674

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(2R)-2-[3-({[3-Fluor-4-(trifluormethyl)benzoyl]amino}methyl)-4-methoxybenzyl]butansäure [German] [ACD/IUPAC Name]
(2R)-2-[3-({[3-Fluoro-4-(trifluoromethyl)benzoyl]amino}methyl)-4-methoxybenzyl]butanoic acid [ACD/IUPAC Name]
Acide (2R)-2-[3-({[3-fluoro-4-(trifluorométhyl)benzoyl]amino}méthyl)-4-méthoxybenzyl]butanoïque [French] [ACD/IUPAC Name]
Benzenepropanoic acid, α-ethyl-3-[[[3-fluoro-4-(trifluoromethyl)benzoyl]amino]methyl]-4-methoxy-, (αR)- [ACD/Index Name]
(R)-2-(3-((3-fluoro-4-(trifluoromethyl)benzamido)methyl)-4-methoxybenzyl)butanoic acid
CHEMBL382655
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL382655/

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

Density: 1.3±0.1 g/cm3
Boiling Point: 538.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 85.8±3.0 kJ/mol
Flash Point: 279.3±30.1 °C
Index of Refraction: 1.525
Molar Refractivity: 101.0±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 4.66
ACD/LogD (pH 5.5): 3.43
ACD/BCF (pH 5.5): 150.97
ACD/KOC (pH 5.5): 734.23
ACD/LogD (pH 7.4): 1.63
ACD/BCF (pH 7.4): 2.40
ACD/KOC (pH 7.4): 11.70
Polar Surface Area: 76 Å2
Polarizability: 40.0±0.5 10-24cm3
Surface Tension: 40.0±3.0 dyne/cm
Molar Volume: 329.5±3.0 cm3

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