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

• ChemBase ID: 808481
• Molecular Formular: C11H12F2N2O
• Molecular Mass: 226.2225864
• Monoisotopic Mass: 226.09176945
• SMILES: C1(=O)[C@@H](NCCN1)Cc1c(c(ccc1)F)F
• Canonical SMILES: Fc1c(C[C@@H]2NCCNC2=O)cccc1F
• InChI: InChI=1S/C11H12F2N2O/c12-8-3-1-2-7(10(8)13)6-9-11(16)15-5-4-14-9/h1-3,9,14H,4-6H2,(H,15,16)/t9-/m0/s1
• InChIKey: UEWWZVVQDRBWHX-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• Acid pKa: 12.393445
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.04993269
• LogD (pH = 7.4): 0.9820073
• Log P: 1.0408078
• Molar Refractivity: 55.0736 cm^3
• Polarizability: 20.963755 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%