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

• ChemBase ID: 257076
• Molecular Formular: C12H15FN2O
• Molecular Mass: 222.2587032
• Monoisotopic Mass: 222.11684133
• SMILES: C(=O)(N1CCNCC1)Cc1ccc(F)cc1
• Canonical SMILES: O=C(N1CCNCC1)Cc1ccc(cc1)F
• InChI: InChI=1S/C12H15FN2O/c13-11-3-1-10(2-4-11)9-12(16)15-7-5-14-6-8-15/h1-4,14H,5-9H2
• InChIKey: MWKJJWVOYQYVGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-fluorophenyl)-1-(piperazin-1-yl)ethan-1-one
• IUPAC Traditional name: 2-(4-fluorophenyl)-1-(piperazin-1-yl)ethanone
• Synonyms: 1-[(4-fluorophenyl)acetyl]piperazine

Database IDs

• MDL Number: MFCD09739284
• PubChem SID: 164312986
• PubChem CID: 16792476

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.4167037
• LogD (pH = 7.4): 0.29734728
• Log P: 0.8581772
• Molar Refractivity: 59.953 cm^3
• Polarizability: 23.047598 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 65 - 67°C
• Hydrophobicity(logP): 2.403

Product Information

• Purity: 95%