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Search term: CNBQFBSEIQNLFR (Found by InChIKey (skeleton match))
ChemSpider 2D Image | 5-[{2-[3,5-Bis(trifluoromethyl)phenyl]ethoxy}(4-fluorophenyl)4-morpholinylmethyl]-1,2-dihydro-3H-1,2,4-triazol-3-one | C23H21F7N4O3

5-[{2-[3,5-Bis(trifluoromethyl)phenyl]ethoxy}(4-fluorophenyl)4-morpholinylmethyl]-1,2-dihydro-3H-1,2,4-triazol-3-one

  • Molecular FormulaC23H21F7N4O3
  • Average mass534.427 Da
  • Monoisotopic mass534.150208 Da
  • ChemSpider ID24597636

More details:

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

3H-1,2,4-Triazol-3-one, 5-[[2-[3,5-bis(trifluoromethyl)phenyl]ethoxy](4-fluorophenyl)-4-morpholinylmethyl]-2,4-dihydro- [ACD/Index Name]
5-[{2-[3,5-Bis(trifluormethyl)phenyl]ethoxy}(4-fluorphenyl)4-morpholinylmethyl]-1,2-dihydro-3H-1,2,4-triazol-3-on [German] [ACD/IUPAC Name]
5-[{2-[3,5-Bis(trifluoromethyl)phenyl]ethoxy}(4-fluorophenyl)4-morpholinylmethyl]-1,2-dihydro-3H-1,2,4-triazol-3-one [ACD/IUPAC Name]
5-[{2-[3,5-Bis(trifluorométhyl)phényl]éthoxy}(4-fluorophényl)4-morpholinylméthyl]-1,2-dihydro-3H-1,2,4-triazol-3-one [French] [ACD/IUPAC Name]
5-[{2-[3,5-Bis(trifluoromethyl)phenyl]ethoxy}(4-fluorophenyl)morpholin-4-ylmethyl]-2,4-dihydro-3H-1,2,4-triazol-3-one
170729-80-3 [RN]
aprepitant [INN] [JAN] [USAN] [Wiki]

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.557
Molar Refractivity: 115.8±0.5 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: 5.51
ACD/LogD (pH 5.5): 4.64
ACD/BCF (pH 5.5): 1965.09
ACD/KOC (pH 5.5): 7914.71
ACD/LogD (pH 7.4): 4.55
ACD/BCF (pH 7.4): 1593.20
ACD/KOC (pH 7.4): 6416.88
Polar Surface Area: 75 Å2
Polarizability: 45.9±0.5 10-24cm3
Surface Tension: 40.3±7.0 dyne/cm
Molar Volume: 359.8±7.0 cm3

Click to predict properties on the Chemicalize site


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