ChemSpider 2D Image | Methyl (2S,5R)-8-(3-fluoropropyl)-3-(4-iodophenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate | C18H23FINO2

Methyl (2S,5R)-8-(3-fluoropropyl)-3-(4-iodophenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate

  • Molecular FormulaC18H23FINO2
  • Average mass431.284 Da
  • Monoisotopic mass431.075745 Da
  • ChemSpider ID23135288

  • defined stereocentres - 2 of 4 defined stereocentres

More details:

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

(2S,5R)-8-(3-Fluoropropyl)-3-(4-iodophényl)-8-azabicyclo[3.2.1]octane-2-carboxylate de méthyle [French] [ACD/IUPAC Name]
8-Azabicyclo[3.2.1]octane-2-carboxylic acid, 8-(3-fluoropropyl)-3-(4-iodophenyl)-, methyl ester, (2S,5R)- [ACD/Index Name]
Methyl (2S,5R)-8-(3-fluoropropyl)-3-(4-iodophenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate [ACD/IUPAC Name]
Methyl-(2S,5R)-8-(3-fluorpropyl)-3-(4-iodphenyl)-8-azabicyclo[3.2.1]octan-2-carboxylat [German] [ACD/IUPAC Name]
(2S,5R)-8-(3-Fluoro-propyl)-3-(4-iodo-phenyl)-8-aza-bicyclo[3.2.1]octane-2-carboxylic acid methyl ester

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

Density: 1.5±0.1 g/cm3
Boiling Point: 446.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.5±3.0 kJ/mol
Flash Point: 224.0±28.7 °C
Index of Refraction: 1.561
Molar Refractivity: 96.3±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.06
ACD/LogD (pH 5.5): 0.99
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.45
ACD/LogD (pH 7.4): 2.13
ACD/BCF (pH 7.4): 8.77
ACD/KOC (pH 7.4): 48.29
Polar Surface Area: 30 Å2
Polarizability: 38.2±0.5 10-24cm3
Surface Tension: 40.9±3.0 dyne/cm
Molar Volume: 297.4±3.0 cm3

Click to predict properties on the Chemicalize site


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