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

• ChemBase ID: 808320
• Molecular Formular: C10H10F2N2O
• Molecular Mass: 212.1960064
• Monoisotopic Mass: 212.07611939
• SMILES: C1(=O)[C@@H](NCCN1)c1cc(c(cc1)F)F
• Canonical SMILES: O=C1NCCN[C@H]1c1ccc(c(c1)F)F
• InChI: InChI=1S/C10H10F2N2O/c11-7-2-1-6(5-8(7)12)9-10(15)14-4-3-13-9/h1-2,5,9,13H,3-4H2,(H,14,15)/t9-/m0/s1
• InChIKey: NUPNSNZTZSVENI-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• Acid pKa: 12.12932
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.11669713
• LogD (pH = 7.4): 0.7339436
• Log P: 0.7521466
• Molar Refractivity: 50.3186 cm^3
• Polarizability: 19.143345 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%