ChemSpider 2D Image | 4-{2-[(2R,3R)-3-(2,4-Difluorophenyl)-3-hydroxy-4-(1H-1,2,4-triazol-1-yl)-2-butanyl]-1,3-thiazol-4-yl}(~2~H_4_)benzonitrile | C22H13D4F2N5OS

4-{2-[(2R,3R)-3-(2,4-Difluorophenyl)-3-hydroxy-4-(1H-1,2,4-triazol-1-yl)-2-butanyl]-1,3-thiazol-4-yl}(2H4)benzonitrile

  • Molecular FormulaC22H13D4F2N5OS
  • Average mass441.490 Da
  • Monoisotopic mass441.137299 Da
  • ChemSpider ID48063407

  • defined stereocentres - 2 of 2 defined stereocentres

    Non-standard isotope - Non-standard isotope

More details:

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

4-{2-[(2R,3R)-3-(2,4-Difluorophenyl)-3-hydroxy-4-(1H-1,2,4-triazol-1-yl)-2-butanyl]-1,3-thiazol-4-yl}(2H4)benzonitrile [ACD/IUPAC Name]
4-{2-[(2R,3R)-3-(2,4-Difluorophényl)-3-hydroxy-4-(1H-1,2,4-triazol-1-yl)-2-butanyl]-1,3-thiazol-4-yl}(2H4)benzonitrile [French] [ACD/IUPAC Name]
4-{2-[(2R,3R)-3-(2,4-Difluorphenyl)-3-hydroxy-4-(1H-1,2,4-triazol-1-yl)-2-butanyl]-1,3-thiazol-4-yl}(2H4)benzonitril [German] [ACD/IUPAC Name]
Benzonitrile-2,3,5,6-d4, 4-[2-[(1R,2R)-2-(2,4-difluorophenyl)-2-hydroxy-1-methyl-3-(1H-1,2,4-triazol-1-yl)propyl]-4-thiazolyl]- [ACD/Index Name]
1329499-27-5 [RN]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 674.9±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.2 mmHg at 25°C
    Enthalpy of Vaporization: 104.1±3.0 kJ/mol
    Flash Point: 362.0±34.3 °C
    Index of Refraction: 1.666
    Molar Refractivity: 117.5±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 3.89
    ACD/LogD (pH 5.5): 3.35
    ACD/BCF (pH 5.5): 206.00
    ACD/KOC (pH 5.5): 1575.65
    ACD/LogD (pH 7.4): 3.35
    ACD/BCF (pH 7.4): 206.67
    ACD/KOC (pH 7.4): 1580.79
    Polar Surface Area: 116 Å2
    Polarizability: 46.6±0.5 10-24cm3
    Surface Tension: 51.7±7.0 dyne/cm
    Molar Volume: 316.2±7.0 cm3

    Click to predict properties on the Chemicalize site


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