ChemSpider 2D Image | (2R,3R)-2-(2,4-Difluorophenyl)-3-(5-fluoro-4-pyrimidinyl)-1-(1H-1,2,4-triazol-1-yl)-2-(4,4,4-~2~H_3_)butanol | C16H11D3F3N5O

(2R,3R)-2-(2,4-Difluorophenyl)-3-(5-fluoro-4-pyrimidinyl)-1-(1H-1,2,4-triazol-1-yl)-2-(4,4,4-2H3)butanol

  • Molecular FormulaC16H11D3F3N5O
  • Average mass352.329 Da
  • Monoisotopic mass352.133881 Da
  • ChemSpider ID76920557

  • 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

(2R,3R)-2-(2,4-Difluorophenyl)-3-(5-fluoro-4-pyrimidinyl)-1-(1H-1,2,4-triazol-1-yl)-2-(4,4,4-2H3)butanol [ACD/IUPAC Name]
(2R,3R)-2-(2,4-Difluorophényl)-3-(5-fluoro-4-pyrimidinyl)-1-(1H-1,2,4-triazol-1-yl)-2-(4,4,4-2H3)butanol [French] [ACD/IUPAC Name]
(2R,3R)-2-(2,4-Difluorphenyl)-3-(5-fluor-4-pyrimidinyl)-1-(1H-1,2,4-triazol-1-yl)-2-(4,4,4-2H3)butanol [German] [ACD/IUPAC Name]
4-Pyrimidineethanol, α-(2,4-difluorophenyl)-5-fluoro-β-(methyl-d3)-α-(1H-1,2,4-triazol-1-ylmethyl)-, (αR,βR)- [ACD/Index Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 508.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 82.0±3.0 kJ/mol
Flash Point: 261.4±32.9 °C
Index of Refraction: 1.617
Molar Refractivity: 85.6±0.5 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 0.93
ACD/LogD (pH 5.5): 1.39
ACD/BCF (pH 5.5): 6.66
ACD/KOC (pH 5.5): 135.08
ACD/LogD (pH 7.4): 1.39
ACD/BCF (pH 7.4): 6.68
ACD/KOC (pH 7.4): 135.47
Polar Surface Area: 77 Å2
Polarizability: 33.9±0.5 10-24cm3
Surface Tension: 45.2±7.0 dyne/cm
Molar Volume: 244.7±7.0 cm3

Click to predict properties on the Chemicalize site


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