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

• ChemBase ID: 808112
• Molecular Formular: C10H11FN2O
• Molecular Mass: 194.2055432
• Monoisotopic Mass: 194.0855412
• SMILES: C1(=O)CNCCN1c1c(cccc1)F
• Canonical SMILES: O=C1CNCCN1c1ccccc1F
• InChI: InChI=1S/C10H11FN2O/c11-8-3-1-2-4-9(8)13-6-5-12-7-10(13)14/h1-4,12H,5-7H2
• InChIKey: XADOLDIXWGJVRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 907972-55-8

CALCULATED PROPERTIES

• Acid pKa: 17.568844
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.60619867
• LogD (pH = 7.4): 0.48607746
• Log P: 0.5546498
• Molar Refractivity: 50.4186 cm^3
• Polarizability: 19.371592 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%