ChemSpider 2D Image | (1S,5R)-8-Benzyl-8-azabicyclo[3.2.1]oct-2-en-3-yl trifluoromethanesulfonate | C15H16F3NO3S

(1S,5R)-8-Benzyl-8-azabicyclo[3.2.1]oct-2-en-3-yl trifluoromethanesulfonate

  • Molecular FormulaC15H16F3NO3S
  • Average mass347.353 Da
  • Monoisotopic mass347.080292 Da
  • ChemSpider ID53925577

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(1S,5R)-8-Benzyl-8-azabicyclo[3.2.1]oct-2-en-3-yl trifluoromethanesulfonate [ACD/IUPAC Name]
(1S,5R)-8-Benzyl-8-azabicyclo[3.2.1]oct-2-en-3-yl-trifluormethansulfonat [German] [ACD/IUPAC Name]
Methanesulfonic acid, 1,1,1-trifluoro-, (1S,5R)-8-(phenylmethyl)-8-azabicyclo[3.2.1]oct-2-en-3-yl ester [ACD/Index Name]
Trifluorométhanesulfonate de (1S,5R)-8-benzyl-8-azabicyclo[3.2.1]oct-2-én-3-yle [French] [ACD/IUPAC Name]
8-Benzyl-8-azabicyclo[3.2.1]oct-3-en-3-yl] trifluoromethanesulfonate
949902-02-7 [RN]
MFCD18072791
MS-20721

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 406.5±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 65.8±3.0 kJ/mol
    Flash Point: 199.6±28.7 °C
    Index of Refraction: 1.564
    Molar Refractivity: 78.8±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.13
    ACD/LogD (pH 5.5): 3.09
    ACD/BCF (pH 5.5): 89.25
    ACD/KOC (pH 5.5): 545.97
    ACD/LogD (pH 7.4): 3.78
    ACD/BCF (pH 7.4): 431.37
    ACD/KOC (pH 7.4): 2638.91
    Polar Surface Area: 55 Å2
    Polarizability: 31.2±0.5 10-24cm3
    Surface Tension: 47.2±5.0 dyne/cm
    Molar Volume: 242.3±5.0 cm3

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