1-(3-fluorophenyl)piperazin-2-one

• ChemBase ID: 808113
• Molecular Formular: C10H11FN2O
• Molecular Mass: 194.2055432
• Monoisotopic Mass: 194.0855412
• SMILES: C1(=O)CNCCN1c1cc(ccc1)F
• Canonical SMILES: Fc1cccc(c1)N1CCNCC1=O
• InChI: InChI=1S/C10H11FN2O/c11-8-2-1-3-9(6-8)13-5-4-12-7-10(13)14/h1-3,6,12H,4-5,7H2
• InChIKey: ZJDYAQQZZRVJQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-fluorophenyl)piperazin-2-one
• IUPAC Traditional name: 1-(3-fluorophenyl)piperazin-2-one
• Synonyms: 1-(3-FLUOROPHENYL)-2-PIPERAZINONE

Database IDs

• CAS Number: 907972-57-0

CALCULATED PROPERTIES

• Acid pKa: 17.621313
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.65110797
• LogD (pH = 7.4): 0.47865433
• Log P: 0.5546498
• Molar Refractivity: 50.4186 cm^3
• Polarizability: 19.370943 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%