(3S)-3-(4-fluorophenyl)piperazin-2-one

• ChemBase ID: 808255
• Molecular Formular: C10H11FN2O
• Molecular Mass: 194.2055432
• Monoisotopic Mass: 194.0855412
• SMILES: C1(=O)[C@@H](NCCN1)c1ccc(cc1)F
• Canonical SMILES: O=C1NCCN[C@H]1c1ccc(cc1)F
• InChI: InChI=1S/C10H11FN2O/c11-8-3-1-7(2-4-8)9-10(14)13-6-5-12-9/h1-4,9,12H,5-6H2,(H,13,14)/t9-/m0/s1
• InChIKey: WAKCIILEYAIXOR-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-3-(4-fluorophenyl)piperazin-2-one
• IUPAC Traditional name: (3S)-3-(4-fluorophenyl)piperazin-2-one
• Synonyms: (3S)-3-(4-FLUOROPHENYL)PIPERAZIN-2-ONE

CALCULATED PROPERTIES

• Acid pKa: 13.08517
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.22349899
• LogD (pH = 7.4): 0.5786183
• Log P: 0.6094447
• Molar Refractivity: 50.1022 cm^3
• Polarizability: 19.37849 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%