ChemSpider 2D Image | (2R)-1-{[3-(2-Bromophenoxy)-7-hydroxy-4-oxo-2-(trifluoromethyl)-4H-chromen-8-yl]methyl}-2-methylpiperidinium | C23H22BrF3NO4

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

  • Molecular FormulaC23H22BrF3NO4
  • Average mass513.324 Da
  • Monoisotopic mass512.067871 Da
  • ChemSpider ID6204330

  • Charge - Charge

    defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(2R)-1-{[3-(2-Bromophenoxy)-7-hydroxy-4-oxo-2-(trifluoromethyl)-4H-chromen-8-yl]methyl}-2-methylpiperidinium [ACD/IUPAC Name]
(2R)-1-{[3-(2-Bromophénoxy)-7-hydroxy-4-oxo-2-(trifluorométhyl)-4H-chromén-8-yl]méthyl}-2-méthylpipéridinium [French] [ACD/IUPAC Name]
(2R)-1-{[3-(2-Bromphenoxy)-7-hydroxy-4-oxo-2-(trifluormethyl)-4H-chromen-8-yl]methyl}-2-methylpiperidinium [German] [ACD/IUPAC Name]
Piperidinium, 1-[[3-(2-bromophenoxy)-7-hydroxy-4-oxo-2-(trifluoromethyl)-4H-1-benzopyran-8-yl]methyl]-2-methyl-, (2R)- [ACD/Index Name]

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

ZINC06142263 [DBID]

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

Density:
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:
Molar Refractivity:
#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: 60 Å2
Polarizability:
Surface Tension:
Molar Volume:

Click to predict properties on the Chemicalize site


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