1-(4-fluorophenyl)piperazin-2-one

• ChemBase ID: 808114
• Molecular Formular: C10H11FN2O
• Molecular Mass: 194.2055432
• Monoisotopic Mass: 194.0855412
• SMILES: C1(=O)CNCCN1c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)N1CCNCC1=O
• InChI: InChI=1S/C10H11FN2O/c11-8-1-3-9(4-2-8)13-6-5-12-7-10(13)14/h1-4,12H,5-7H2
• InChIKey: CRJMGHCZJHTTKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-fluorophenyl)piperazin-2-one
• IUPAC Traditional name: 1-(4-fluorophenyl)piperazin-2-one
• Synonyms: 1-(4-FLUOROPHENYL)-2-PIPERAZINONE

Database IDs

• CAS Number: 780753-89-1

CALCULATED PROPERTIES

• Acid pKa: 17.630411
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.67672586
• LogD (pH = 7.4): 0.47411925
• Log P: 0.5546498
• Molar Refractivity: 50.4186 cm^3
• Polarizability: 19.37053 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%