(3S)-3-[(3,4-difluorophenyl)methyl]piperazin-2-one

• ChemBase ID: 808492
• Molecular Formular: C11H12F2N2O
• Molecular Mass: 226.2225864
• Monoisotopic Mass: 226.09176945
• SMILES: C1(=O)[C@@H](NCCN1)Cc1cc(c(cc1)F)F
• Canonical SMILES: O=C1NCCN[C@H]1Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C11H12F2N2O/c12-8-2-1-7(5-9(8)13)6-10-11(16)15-4-3-14-10/h1-2,5,10,14H,3-4,6H2,(H,15,16)/t10-/m0/s1
• InChIKey: WPDAGQLPGADNAP-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• Polarizability: 20.96385 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 12.393594
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.22525577
• LogD (pH = 7.4): 0.95294005
• Log P: 1.0408078
• Molar Refractivity: 55.0736 cm^3

PROPERTIES

Product Information

• Purity: 98%