ChemSpider 2D Image | [3,5-Bis(trifluoromethyl)phenyl]{4-[(1-methyl-1H-imidazol-4-yl)sulfonyl]-1,4-diazepan-1-yl}methanone | C18H18F6N4O3S

[3,5-Bis(trifluoromethyl)phenyl]{4-[(1-methyl-1H-imidazol-4-yl)sulfonyl]-1,4-diazepan-1-yl}methanone

  • Molecular FormulaC18H18F6N4O3S
  • Average mass484.416 Da
  • Monoisotopic mass484.100372 Da
  • ChemSpider ID39507865

More details:

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

[3,5-Bis(trifluormethyl)phenyl]{4-[(1-methyl-1H-imidazol-4-yl)sulfonyl]-1,4-diazepan-1-yl}methanon [German] [ACD/IUPAC Name]
[3,5-Bis(trifluoromethyl)phenyl]{4-[(1-methyl-1H-imidazol-4-yl)sulfonyl]-1,4-diazepan-1-yl}methanone [ACD/IUPAC Name]
[3,5-Bis(trifluorométhyl)phényl]{4-[(1-méthyl-1H-imidazol-4-yl)sulfonyl]-1,4-diazépan-1-yl}méthanone [French] [ACD/IUPAC Name]
Methanone, [3,5-bis(trifluoromethyl)phenyl][hexahydro-4-[(1-methyl-1H-imidazol-4-yl)sulfonyl]-1H-1,4-diazepin-1-yl]- [ACD/Index Name]
(3,5-bis(trifluoromethyl)phenyl)(4-((1-methyl-1H-imidazol-4-yl)sulfonyl)-1,4-diazepan-1-yl)methanone

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

Density: 1.5±0.1 g/cm3
Boiling Point: 591.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 88.2±3.0 kJ/mol
Flash Point: 311.4±32.9 °C
Index of Refraction: 1.563
Molar Refractivity: 103.5±0.5 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.92
ACD/LogD (pH 5.5): 2.55
ACD/BCF (pH 5.5): 50.79
ACD/KOC (pH 5.5): 578.09
ACD/LogD (pH 7.4): 2.55
ACD/BCF (pH 7.4): 51.06
ACD/KOC (pH 7.4): 581.10
Polar Surface Area: 84 Å2
Polarizability: 41.0±0.5 10-24cm3
Surface Tension: 43.3±7.0 dyne/cm
Molar Volume: 318.5±7.0 cm3

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