ChemSpider 2D Image | 3-(2-Bromophenoxy)-7-hydroxy-8-{[(2R)-2-methyl-1-piperidinyl]methyl}-2-(trifluoromethyl)-4H-chromen-4-one | C23H21BrF3NO4

3-(2-Bromophenoxy)-7-hydroxy-8-{[(2R)-2-methyl-1-piperidinyl]methyl}-2-(trifluoromethyl)-4H-chromen-4-one

  • Molecular FormulaC23H21BrF3NO4
  • Average mass512.316 Da
  • Monoisotopic mass511.060608 Da
  • ChemSpider ID6204331

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

3-(2-Bromophenoxy)-7-hydroxy-8-{[(2R)-2-methyl-1-piperidinyl]methyl}-2-(trifluoromethyl)-4H-chromen-4-one [ACD/IUPAC Name]
3-(2-Bromophénoxy)-7-hydroxy-8-{[(2R)-2-méthyl-1-pipéridinyl]méthyl}-2-(trifluorométhyl)-4H-chromén-4-one [French] [ACD/IUPAC Name]
3-(2-Bromphenoxy)-7-hydroxy-8-{[(2R)-2-methyl-1-piperidinyl]methyl}-2-(trifluormethyl)-4H-chromen-4-on [German] [ACD/IUPAC Name]
4H-1-Benzopyran-4-one, 3-(2-bromophenoxy)-7-hydroxy-8-[[(2R)-2-methyl-1-piperidinyl]methyl]-2-(trifluoromethyl)- [ACD/Index Name]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 532.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.8±3.0 kJ/mol
Flash Point: 275.8±30.1 °C
Index of Refraction: 1.597
Molar Refractivity: 114.7±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 2
ACD/LogP: 7.50
ACD/LogD (pH 5.5): 2.94
ACD/BCF (pH 5.5): 22.91
ACD/KOC (pH 5.5): 56.40
ACD/LogD (pH 7.4): 3.23
ACD/BCF (pH 7.4): 44.47
ACD/KOC (pH 7.4): 109.45
Polar Surface Area: 59 Å2
Polarizability: 45.5±0.5 10-24cm3
Surface Tension: 50.2±3.0 dyne/cm
Molar Volume: 336.6±3.0 cm3

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