1-(3,4-difluorophenyl)piperazin-2-one

• ChemBase ID: 808119
• Molecular Formular: C10H10F2N2O
• Molecular Mass: 212.1960064
• Monoisotopic Mass: 212.07611939
• SMILES: C1(=O)CNCCN1c1cc(c(cc1)F)F
• Canonical SMILES: O=C1CNCCN1c1ccc(c(c1)F)F
• InChI: InChI=1S/C10H10F2N2O/c11-8-2-1-7(5-9(8)12)14-4-3-13-6-10(14)15/h1-2,5,13H,3-4,6H2
• InChIKey: CYHQOGURXKEHOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,4-difluorophenyl)piperazin-2-one
• IUPAC Traditional name: 1-(3,4-difluorophenyl)piperazin-2-one
• Synonyms: 1-(3,4-DIFLUORO-PHENYL)-PIPERAZIN-2-ONE

CALCULATED PROPERTIES

• Acid pKa: 17.623714
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.5143574
• LogD (pH = 7.4): 0.6203227
• Log P: 0.69735175
• Molar Refractivity: 50.635 cm^3
• Polarizability: 19.136007 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%