ChemSpider 2D Image | {4-[(4-Methoxyphenyl)sulfanyl]-1-[3-(trifluoromethyl)benzyl]-2-pyrrolidinyl}(4-methyl-1,4-diazepan-1-yl)methanone | C26H32F3N3O2S

{4-[(4-Methoxyphenyl)sulfanyl]-1-[3-(trifluoromethyl)benzyl]-2-pyrrolidinyl}(4-methyl-1,4-diazepan-1-yl)methanone

  • Molecular FormulaC26H32F3N3O2S
  • Average mass507.611 Da
  • Monoisotopic mass507.216736 Da
  • ChemSpider ID110004953

More details:

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

{4-[(4-Methoxyphenyl)sulfanyl]-1-[3-(trifluormethyl)benzyl]-2-pyrrolidinyl}(4-methyl-1,4-diazepan-1-yl)methanon [German] [ACD/IUPAC Name]
{4-[(4-Methoxyphenyl)sulfanyl]-1-[3-(trifluoromethyl)benzyl]-2-pyrrolidinyl}(4-methyl-1,4-diazepan-1-yl)methanone [ACD/IUPAC Name]
{4-[(4-Méthoxyphényl)sulfanyl]-1-[3-(trifluorométhyl)benzyl]-2-pyrrolidinyl}(4-méthyl-1,4-diazépan-1-yl)méthanone [French] [ACD/IUPAC Name]
Methanone, (hexahydro-4-methyl-1H-1,4-diazepin-1-yl)[4-[(4-methoxyphenyl)thio]-1-[[3-(trifluoromethyl)phenyl]methyl]-2-pyrrolidinyl]- [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: 595.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 88.7±3.0 kJ/mol
Flash Point: 313.8±30.1 °C
Index of Refraction: 1.600
Molar Refractivity: 134.0±0.4 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 4.50
ACD/LogD (pH 5.5): 0.88
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.37
ACD/LogD (pH 7.4): 3.53
ACD/BCF (pH 7.4): 150.75
ACD/KOC (pH 7.4): 601.38
Polar Surface Area: 61 Å2
Polarizability: 53.1±0.5 10-24cm3
Surface Tension: 52.0±5.0 dyne/cm
Molar Volume: 391.8±5.0 cm3

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