ChemSpider 2D Image | (3S,4S)-1-[(7-Chloro-3-methyl-1-benzofuran-2-yl)carbonyl]-4-(trifluoromethyl)-3-pyrrolidinecarboxylic acid | C16H13ClF3NO4

(3S,4S)-1-[(7-Chloro-3-methyl-1-benzofuran-2-yl)carbonyl]-4-(trifluoromethyl)-3-pyrrolidinecarboxylic acid

  • Molecular FormulaC16H13ClF3NO4
  • Average mass375.727 Da
  • Monoisotopic mass375.048523 Da
  • ChemSpider ID54840945

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(3S,4S)-1-[(7-Chlor-3-methyl-1-benzofuran-2-yl)carbonyl]-4-(trifluormethyl)-3-pyrrolidincarbonsäure [German] [ACD/IUPAC Name]
(3S,4S)-1-[(7-Chloro-3-methyl-1-benzofuran-2-yl)carbonyl]-4-(trifluoromethyl)-3-pyrrolidinecarboxylic acid [ACD/IUPAC Name]
3-Pyrrolidinecarboxylic acid, 1-[(7-chloro-3-methyl-2-benzofuranyl)carbonyl]-4-(trifluoromethyl)-, (3S,4S)- [ACD/Index Name]
Acide (3S,4S)-1-[(7-chloro-3-méthyl-1-benzofuran-2-yl)carbonyl]-4-(trifluorométhyl)-3-pyrrolidinecarboxylique [French] [ACD/IUPAC Name]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 522.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 83.8±3.0 kJ/mol
Flash Point: 269.8±30.1 °C
Index of Refraction: 1.581
Molar Refractivity: 82.4±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.27
ACD/LogD (pH 5.5): 0.87
ACD/BCF (pH 5.5): 1.04
ACD/KOC (pH 5.5): 11.66
ACD/LogD (pH 7.4): -0.80
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 71 Å2
Polarizability: 32.7±0.5 10-24cm3
Surface Tension: 51.8±3.0 dyne/cm
Molar Volume: 247.2±3.0 cm3

Click to predict properties on the Chemicalize site


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