ChemSpider 2D Image | (1r,1'r,4S,4'S)-4-{3,5-Difluoro-4-[(2R)-2-octanyloxy]phenyl}-4'-methyl-1,1'-bi(cyclohexyl) | C27H42F2O

(1r,1'r,4S,4'S)-4-{3,5-Difluoro-4-[(2R)-2-octanyloxy]phenyl}-4'-methyl-1,1'-bi(cyclohexyl)

  • Molecular FormulaC27H42F2O
  • Average mass420.619 Da
  • Monoisotopic mass420.320374 Da
  • ChemSpider ID57579337
  • defined stereocentres - 5 of 5 defined stereocentres


More details:






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

(1r,1'r,4S,4'S)-4-{3,5-Difluor-4-[(2R)-2-octanyloxy]phenyl}-4'-methyl-1,1'-bi(cyclohexyl) [German] [ACD/IUPAC Name]
(1r,1'r,4S,4'S)-4-{3,5-Difluoro-4-[(2R)-2-octanyloxy]phenyl}-4'-methyl-1,1'-bi(cyclohexyl) [ACD/IUPAC Name]
(1r,1'r,4S,4'S)-4-{3,5-Difluoro-4-[(2R)-2-octanyloxy]phényl}-4'-méthyl-1,1'-bi(cyclohexyl) [French] [ACD/IUPAC Name]
Benzene, 1,3-difluoro-5-(4'-methyl[1,1'-bicyclohexyl]-4-yl)-2-[[(1R)-1-methylheptyl]oxy]- [ACD/Index Name]
159077-75-5 [RN]
Benzene,1,3-difluoro-2-[[(1R)-1-methylheptyl]oxy]-5-[(trans,trans)-4'-propyl[1,1'-bicyclohexyl]-4-yl]-

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

Density: 1.0±0.1 g/cm3
Boiling Point: 481.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 71.8±3.0 kJ/mol
Flash Point: 254.8±24.6 °C
Index of Refraction: 1.492
Molar Refractivity: 121.6±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 11.27
ACD/LogD (pH 5.5): 9.83
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 5297338.00
ACD/LogD (pH 7.4): 9.83
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 5297338.00
Polar Surface Area: 9 Å2
Polarizability: 48.2±0.5 10-24cm3
Surface Tension: 33.2±3.0 dyne/cm
Molar Volume: 419.1±3.0 cm3

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