ChemSpider 2D Image | 4-Fluorobenzyl (1'S,2'S,4S,4'R,6'R)-1,3-bis(4-fluorobenzyl)-2,5-dioxo-1'H-spiro[imidazolidine-4,3'-tricyclo[2.2.1.0~2,6~]heptane]-1'-carboxylate | C31H25F3N2O4

4-Fluorobenzyl (1'S,2'S,4S,4'R,6'R)-1,3-bis(4-fluorobenzyl)-2,5-dioxo-1'H-spiro[imidazolidine-4,3'-tricyclo[2.2.1.02,6]heptane]-1'-carboxylate

  • Molecular FormulaC31H25F3N2O4
  • Average mass546.536 Da
  • Monoisotopic mass546.176636 Da
  • ChemSpider ID9573585

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

4-Fluorobenzyl (1'S,2'S,4S,4'R,6'R)-1,3-bis(4-fluorobenzyl)-2,5-dioxo-1'H-spiro[imidazolidine-4,3'-tricyclo[2.2.1.02,6]heptane]-1'-carboxylate [ACD/IUPAC Name]
Spiro[imidazolidine-4,3'-tricyclo[2.2.1.02,6]heptane]-1'-carboxylic acid, 1,3-bis[(4-fluorophenyl)methyl]-2,5-dioxo-, (4-fluorophenyl)methyl ester, (1'S,2'S,4S,4'R,6'R)- [ACD/Index 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: 649.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 95.8±3.0 kJ/mol
Flash Point: 346.7±34.3 °C
Index of Refraction: 1.670
Molar Refractivity: 138.3±0.4 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 4.57
ACD/LogD (pH 5.5): 5.04
ACD/BCF (pH 5.5): 4009.44
ACD/KOC (pH 5.5): 13203.25
ACD/LogD (pH 7.4): 5.04
ACD/BCF (pH 7.4): 4009.44
ACD/KOC (pH 7.4): 13203.25
Polar Surface Area: 67 Å2
Polarizability: 54.8±0.5 10-24cm3
Surface Tension: 64.8±5.0 dyne/cm
Molar Volume: 370.6±5.0 cm3

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