ChemSpider 2D Image | 1-Cyclopentyl-4-(trifluoromethyl)-4,8-dihydro-1H-pyrazolo[3,4-e][1,4]thiazepine-3,7(2H,6H)-dione | C12H14F3N3O2S

1-Cyclopentyl-4-(trifluoromethyl)-4,8-dihydro-1H-pyrazolo[3,4-e][1,4]thiazepine-3,7(2H,6H)-dione

  • Molecular FormulaC12H14F3N3O2S
  • Average mass321.319 Da
  • Monoisotopic mass321.075867 Da
  • ChemSpider ID31101096

More details:

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

1-Cyclopentyl-4-(trifluormethyl)-4,8-dihydro-1H-pyrazolo[3,4-e][1,4]thiazepin-3,7(2H,6H)-dion [German] [ACD/IUPAC Name]
1-Cyclopentyl-4-(trifluoromethyl)-4,8-dihydro-1H-pyrazolo[3,4-e][1,4]thiazepine-3,7(2H,6H)-dione [ACD/IUPAC Name]
1-Cyclopentyl-4-(trifluorométhyl)-4,8-dihydro-1H-pyrazolo[3,4-e][1,4]thiazépine-3,7(2H,6H)-dione [French] [ACD/IUPAC Name]
1H-Pyrazolo[3,4-e][1,4]thiazepine-3,7(2H,6H)-dione, 1-cyclopentyl-4,8-dihydro-4-(trifluoromethyl)- [ACD/Index Name]
1401585-10-1 [RN]
1-cyclopentyl-4-(trifluoromethyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione

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

    Density: 1.8±0.1 g/cm3
    Boiling Point: 463.5±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 76.4±3.0 kJ/mol
    Flash Point: 234.1±31.5 °C
    Index of Refraction: 1.687
    Molar Refractivity: 69.9±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.72
    ACD/LogD (pH 5.5): 1.66
    ACD/BCF (pH 5.5): 10.59
    ACD/KOC (pH 5.5): 183.88
    ACD/LogD (pH 7.4): 1.21
    ACD/BCF (pH 7.4): 3.69
    ACD/KOC (pH 7.4): 64.11
    Polar Surface Area: 96 Å2
    Polarizability: 27.7±0.5 10-24cm3
    Surface Tension: 56.3±7.0 dyne/cm
    Molar Volume: 183.7±7.0 cm3

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