1-[3-fluoro-4-(piperazin-1-yl)phenyl]ethan-1-one

• ChemBase ID: 251166
• Molecular Formular: C12H15FN2O
• Molecular Mass: 222.2587032
• Monoisotopic Mass: 222.11684133
• SMILES: c1(N2CCNCC2)c(cc(C(=O)C)cc1)F
• Canonical SMILES: Fc1cc(ccc1N1CCNCC1)C(=O)C
• InChI: InChI=1S/C12H15FN2O/c1-9(16)10-2-3-12(11(13)8-10)15-6-4-14-5-7-15/h2-3,8,14H,4-7H2,1H3
• InChIKey: MJBNVFIETIHRNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-fluoro-4-(piperazin-1-yl)phenyl]ethan-1-one
• IUPAC Traditional name: 1-[3-fluoro-4-(piperazin-1-yl)phenyl]ethanone
• Synonyms: 1-(3-fluoro-4-piperazin-1-ylphenyl)ethanone

Database IDs

• MDL Number: MFCD01571616
• PubChem SID: 164307076
• PubChem CID: 685610

CALCULATED PROPERTIES

• Acid pKa: 16.33575
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.661847
• LogD (pH = 7.4): -0.048978396
• Log P: 1.2457107
• Molar Refractivity: 61.8612 cm^3
• Polarizability: 23.03322 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 104 - 106°C
• Hydrophobicity(logP): 1.057

Product Information

• Purity: 95%