(3R)-3-(3-fluorophenyl)piperazin-2-one

• ChemBase ID: 808254
• Molecular Formular: C10H11FN2O
• Molecular Mass: 194.2055432
• Monoisotopic Mass: 194.0855412
• SMILES: C1(=O)[C@H](NCCN1)c1cc(ccc1)F
• Canonical SMILES: O=C1NCCN[C@@H]1c1cccc(c1)F
• InChI: InChI=1S/C10H11FN2O/c11-8-3-1-2-7(6-8)9-10(14)13-5-4-12-9/h1-3,6,9,12H,4-5H2,(H,13,14)/t9-/m1/s1
• InChIKey: JIUBPDWZQUSIFY-SECBINFHSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• Acid pKa: 13.085255
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.16174915
• LogD (pH = 7.4): 0.5832793
• Log P: 0.6094447
• Molar Refractivity: 50.1022 cm^3
• Polarizability: 19.378471 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%