ChemSpider 2D Image | (9R,11S)-5-Fluoro-11-(1-methyl-1H-pyrrol-2-yl)-12-oxa-1-azatricyclo[7.2.1.0~2,7~]dodeca-2,4,6-triene | C15H15FN2O

(9R,11S)-5-Fluoro-11-(1-methyl-1H-pyrrol-2-yl)-12-oxa-1-azatricyclo[7.2.1.02,7]dodeca-2,4,6-triene

  • Molecular FormulaC15H15FN2O
  • Average mass258.291 Da
  • Monoisotopic mass258.116852 Da
  • ChemSpider ID58113359

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(9R,11S)-5-Fluor-11-(1-methyl-1H-pyrrol-2-yl)-12-oxa-1-azatricyclo[7.2.1.02,7]dodeca-2,4,6-trien [German] [ACD/IUPAC Name]
(9R,11S)-5-Fluoro-11-(1-methyl-1H-pyrrol-2-yl)-12-oxa-1-azatricyclo[7.2.1.02,7]dodeca-2,4,6-triene [ACD/IUPAC Name]
(9R,11S)-5-Fluoro-11-(1-méthyl-1H-pyrrol-2-yl)-12-oxa-1-azatricyclo[7.2.1.02,7]dodéca-2,4,6-triène [French] [ACD/IUPAC Name]
1,4-Epoxy-1H-1-benzazepine, 7-fluoro-2,3,4,5-tetrahydro-2-(1-methyl-1H-pyrrol-2-yl)-, (2S,4R)- [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: 395.4±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.6±3.0 kJ/mol
Flash Point: 192.9±30.7 °C
Index of Refraction: 1.663
Molar Refractivity: 70.5±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.31
ACD/LogD (pH 5.5): 2.57
ACD/BCF (pH 5.5): 53.03
ACD/KOC (pH 5.5): 596.67
ACD/LogD (pH 7.4): 2.57
ACD/BCF (pH 7.4): 53.15
ACD/KOC (pH 7.4): 598.07
Polar Surface Area: 17 Å2
Polarizability: 27.9±0.5 10-24cm3
Surface Tension: 45.7±7.0 dyne/cm
Molar Volume: 190.2±7.0 cm3

Click to predict properties on the Chemicalize site


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