3-[(3,5-difluorophenyl)methyl]piperazin-2-one

• ChemBase ID: 808494
• Molecular Formular: C11H12F2N2O
• Molecular Mass: 226.2225864
• Monoisotopic Mass: 226.09176945
• SMILES: C1(=O)C(NCCN1)Cc1cc(cc(c1)F)F
• Canonical SMILES: O=C1NCCNC1Cc1cc(F)cc(c1)F
• InChI: InChI=1S/C11H12F2N2O/c12-8-3-7(4-9(13)6-8)5-10-11(16)15-2-1-14-10/h3-4,6,10,14H,1-2,5H2,(H,15,16)
• InChIKey: DJBMJZPBXLYNQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3,5-difluorophenyl)methyl]piperazin-2-one
• IUPAC Traditional name: 3-[(3,5-difluorophenyl)methyl]piperazin-2-one
• Synonyms: 3-(3,5-DIFLUORO-BENZYL)-PIPERAZIN-2-ONE

CALCULATED PROPERTIES

• Acid pKa: 12.392998
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.16380194
• LogD (pH = 7.4): 0.96427846
• Log P: 1.0408078
• Molar Refractivity: 55.0736 cm^3
• Polarizability: 20.965876 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%