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

• ChemBase ID: 260332
• Molecular Formular: C12H16ClFN2O
• Molecular Mass: 258.7196432
• Monoisotopic Mass: 258.09351904
• SMILES: C(=O)(N1CCNCC1)c1cc(c(cc1)C)F.Cl
• Canonical SMILES: O=C(c1ccc(c(c1)F)C)N1CCNCC1.Cl
• InChI: InChI=1S/C12H15FN2O.ClH/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;1H
• InChIKey: SIHJOWSVHCATNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12197176
• PubChem SID: 164316242
• PubChem CID: 45791551

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

• Melting Point: 252 - 254°C
• Hydrophobicity(logP): 1.476

Product Information

• Purity: 95%