ChemSpider 2D Image | 2-Methyl-2-propanyl 4-{2-cyano-3-[(3-fluorobenzyl)amino]phenyl}-1-piperazinecarboxylate | C23H27FN4O2

2-Methyl-2-propanyl 4-{2-cyano-3-[(3-fluorobenzyl)amino]phenyl}-1-piperazinecarboxylate

  • Molecular FormulaC23H27FN4O2
  • Average mass410.484 Da
  • Monoisotopic mass410.211792 Da
  • ChemSpider ID26459770

More details:

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

1-Piperazinecarboxylic acid, 4-[2-cyano-3-[[(3-fluorophenyl)methyl]amino]phenyl]-, 1,1-dimethylethyl ester [ACD/Index Name]
2-Methyl-2-propanyl 4-{2-cyano-3-[(3-fluorobenzyl)amino]phenyl}-1-piperazinecarboxylate [ACD/IUPAC Name]
2-Methyl-2-propanyl-4-{2-cyan-3-[(3-fluorbenzyl)amino]phenyl}-1-piperazincarboxylat [German] [ACD/IUPAC Name]
4-{2-Cyano-3-[(3-fluorobenzyl)amino]phényl}-1-pipérazinecarboxylate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
1211312-12-7 [RN]
EE-0009
MFCD16628299 [MDL number]
tert-butyl 4-(2-cyano-3-{[(3-fluorophenyl)methyl]amino}phenyl)piperazine-1-carboxylate
tert-butyl 4-{2-cyano-3-[(3-fluorobenzyl)amino]phenyl}tetrahydro-1(2H)-pyrazinecarboxylate
TERT-BUTYL-4-(2-CYANO-3-((3-FLUOROBENZYL)AMINO)PHENYL)TETRAHYDRO-1(2H)-PYRAZINECARBOXYLATE

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 581.5±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 87.0±3.0 kJ/mol
    Flash Point: 305.5±30.1 °C
    Index of Refraction: 1.601
    Molar Refractivity: 113.7±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 3.60
    ACD/LogD (pH 5.5): 3.86
    ACD/BCF (pH 5.5): 501.84
    ACD/KOC (pH 5.5): 2982.64
    ACD/LogD (pH 7.4): 3.86
    ACD/BCF (pH 7.4): 502.10
    ACD/KOC (pH 7.4): 2984.22
    Polar Surface Area: 69 Å2
    Polarizability: 45.1±0.5 10-24cm3
    Surface Tension: 55.2±5.0 dyne/cm
    Molar Volume: 331.8±5.0 cm3

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