1-(3-fluoro-4-methylbenzoyl)piperazine

• ChemBase ID: 260320
• Molecular Formular: C12H15FN2O
• Molecular Mass: 222.2587032
• Monoisotopic Mass: 222.11684133
• SMILES: C(=O)(N1CCNCC1)c1cc(c(cc1)C)F
• Canonical SMILES: O=C(c1ccc(c(c1)F)C)N1CCNCC1
• InChI: InChI=1S/C12H15FN2O/c1-9-2-3-10(8-11(9)13)12(16)15-6-4-14-5-7-15/h2-3,8,14H,4-7H2,1H3
• InChIKey: WSCWBOGWEMADSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-fluoro-4-methylbenzoyl)piperazine
• IUPAC Traditional name: 1-(3-fluoro-4-methylbenzoyl)piperazine
• Synonyms: 1-[(3-fluoro-4-methylphenyl)carbonyl]piperazine

Database IDs

• MDL Number: MFCD08444713
• PubChem SID: 164316230
• PubChem CID: 16228156

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.88257813
• LogD (pH = 7.4): 0.8313121
• Log P: 1.3914332
• Molar Refractivity: 60.9428 cm^3
• Polarizability: 22.764559 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.476

Product Information

• Purity: 95%