ChemSpider 2D Image | (3aR,5r,6aS)-2-{3-[(2-Chloro-6-fluorobenzyl)oxy]benzyl}octahydrocyclopenta[c]pyrrol-5-ol | C21H23ClFNO2

(3aR,5r,6aS)-2-{3-[(2-Chloro-6-fluorobenzyl)oxy]benzyl}octahydrocyclopenta[c]pyrrol-5-ol

  • Molecular FormulaC21H23ClFNO2
  • Average mass375.864 Da
  • Monoisotopic mass375.140137 Da
  • ChemSpider ID78872209
  • defined stereocentres - 3 of 3 defined stereocentres


More details:






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

(3aR,5r,6aS)-2-{3-[(2-Chlor-6-fluorbenzyl)oxy]benzyl}octahydrocyclopenta[c]pyrrol-5-ol [German] [ACD/IUPAC Name]
(3aR,5r,6aS)-2-{3-[(2-Chloro-6-fluorobenzyl)oxy]benzyl}octahydrocyclopenta[c]pyrrol-5-ol [ACD/IUPAC Name]
(3aR,5r,6aS)-2-{3-[(2-Chloro-6-fluorobenzyl)oxy]benzyl}octahydrocyclopenta[c]pyrrol-5-ol [French] [ACD/IUPAC Name]
Cyclopenta[c]pyrrol-5-ol, 2-[[3-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methyl]octahydro-, (3aR,6aS)- [ACD/Index Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 493.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 80.1±3.0 kJ/mol
Flash Point: 252.1±28.7 °C
Index of Refraction: 1.611
Molar Refractivity: 100.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.05
ACD/LogD (pH 5.5): 0.99
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.65
ACD/LogD (pH 7.4): 2.31
ACD/BCF (pH 7.4): 13.52
ACD/KOC (pH 7.4): 76.29
Polar Surface Area: 33 Å2
Polarizability: 39.9±0.5 10-24cm3
Surface Tension: 52.0±3.0 dyne/cm
Molar Volume: 290.2±3.0 cm3

Click to predict properties on the Chemicalize site






Advertisement