ChemSpider 2D Image | (2R)-2,4-Dimethyl-1'-[3-(trifluoromethyl)benzoyl]-4,5,7,8,9,10-hexahydrospiro[1,4-benzoxazacyclododecine-6,4'-piperidin]-3(2H)-one | C28H33F3N2O3

(2R)-2,4-Dimethyl-1'-[3-(trifluoromethyl)benzoyl]-4,5,7,8,9,10-hexahydrospiro[1,4-benzoxazacyclododecine-6,4'-piperidin]-3(2H)-one

  • Molecular FormulaC28H33F3N2O3
  • Average mass502.568 Da
  • Monoisotopic mass502.244324 Da
  • ChemSpider ID80820109

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(2R)-2,4-Dimethyl-1'-[3-(trifluormethyl)benzoyl]-4,5,7,8,9,10-hexahydrospiro[1,4-benzoxazacyclododecine-6,4'-piperidin]-3(2H)-on [German] [ACD/IUPAC Name]
(2R)-2,4-Dimethyl-1'-[3-(trifluoromethyl)benzoyl]-4,5,7,8,9,10-hexahydrospiro[1,4-benzoxazacyclododecine-6,4'-piperidin]-3(2H)-one [ACD/IUPAC Name]
(2R)-2,4-Diméthyl-1'-[3-(trifluorométhyl)benzoyl]-4,5,7,8,9,10-hexahydrospiro[1,4-benzoxazacyclododecine-6,4'-piperidin]-3(2H)-one [French] [ACD/IUPAC Name]
Spiro[6H-1,4-benzoxaazacyclododecine-6,4'-piperidin]-3(2H)-one, 4,5,7,8,9,10-hexahydro-2,4-dimethyl-1'-[3-(trifluoromethyl)benzoyl]-, (2R)- [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 638.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 94.3±3.0 kJ/mol
Flash Point: 340.1±31.5 °C
Index of Refraction: 1.571
Molar Refractivity: 131.5±0.4 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 2
ACD/LogP: 5.41
ACD/LogD (pH 5.5): 5.38
ACD/BCF (pH 5.5): 7170.92
ACD/KOC (pH 5.5): 20017.58
ACD/LogD (pH 7.4): 5.38
ACD/BCF (pH 7.4): 7170.92
ACD/KOC (pH 7.4): 20017.58
Polar Surface Area: 50 Å2
Polarizability: 52.1±0.5 10-24cm3
Surface Tension: 48.5±5.0 dyne/cm
Molar Volume: 400.6±5.0 cm3

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