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

• ChemBase ID: 808415
• Molecular Formular: C11H13FN2O
• Molecular Mass: 208.2321232
• Monoisotopic Mass: 208.10119127
• SMILES: C1(=O)[C@@H](NCCN1)Cc1ccc(cc1)F
• Canonical SMILES: O=C1NCCN[C@H]1Cc1ccc(cc1)F
• InChI: InChI=1S/C11H13FN2O/c12-9-3-1-8(2-4-9)7-10-11(15)14-6-5-13-10/h1-4,10,13H,5-7H2,(H,14,15)/t10-/m0/s1
• InChIKey: XQSPAQQCRGYRDS-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1240583-66-7

CALCULATED PROPERTIES

• Acid pKa: 13.328092
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.45466903
• LogD (pH = 7.4): 0.7926696
• Log P: 0.8981059
• Molar Refractivity: 54.8572 cm^3
• Polarizability: 21.214264 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%