ChemSpider 2D Image | (2S)-2-[3,5-Bis(trifluoromethyl)phenyl]-2-{[(2R,3S)-3-(4-fluorophenyl)-4-(1H-1,2,4-triazol-5-ylmethyl)-2-morpholinyl]oxy}ethanol | C23H21F7N4O3

(2S)-2-[3,5-Bis(trifluoromethyl)phenyl]-2-{[(2R,3S)-3-(4-fluorophenyl)-4-(1H-1,2,4-triazol-5-ylmethyl)-2-morpholinyl]oxy}ethanol

  • Molecular FormulaC23H21F7N4O3
  • Average mass534.427 Da
  • Monoisotopic mass534.150208 Da
  • ChemSpider ID8047472
  • defined stereocentres - 3 of 3 defined stereocentres


More details:






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

(2S)-2-[3,5-Bis(trifluormethyl)phenyl]-2-{[(2R,3S)-3-(4-fluorphenyl)-4-(1H-1,2,4-triazol-5-ylmethyl)-2-morpholinyl]oxy}ethanol [German] [ACD/IUPAC Name]
(2S)-2-[3,5-Bis(trifluoromethyl)phenyl]-2-{[(2R,3S)-3-(4-fluorophenyl)-4-(1H-1,2,4-triazol-5-ylmethyl)-2-morpholinyl]oxy}ethanol [ACD/IUPAC Name]
(2S)-2-[3,5-Bis(trifluorométhyl)phényl]-2-{[(2R,3S)-3-(4-fluorophényl)-4-(1H-1,2,4-triazol-5-ylméthyl)-2-morpholinyl]oxy}éthanol [French] [ACD/IUPAC Name]
Benzeneethanol, β-[[(2R,3S)-3-(4-fluorophenyl)-4-(1H-1,2,4-triazol-5-ylmethyl)-2-morpholinyl]oxy]-3,5-bis(trifluoromethyl)-, (βS)- [ACD/Index Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.5±0.1 g/cm3
Boiling Point: 560.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 88.7±3.0 kJ/mol
Flash Point: 292.6±32.9 °C
Index of Refraction: 1.562
Molar Refractivity: 115.0±0.4 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 4.12
ACD/LogD (pH 5.5): 3.64
ACD/BCF (pH 5.5): 342.56
ACD/KOC (pH 5.5): 2249.24
ACD/LogD (pH 7.4): 3.66
ACD/BCF (pH 7.4): 353.42
ACD/KOC (pH 7.4): 2320.58
Polar Surface Area: 84 Å2
Polarizability: 45.6±0.5 10-24cm3
Surface Tension: 54.7±5.0 dyne/cm
Molar Volume: 354.5±5.0 cm3

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