1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-chloroethan-1-one

• ChemBase ID: 252323
• Molecular Formular: C14H16ClFN2O2
• Molecular Mass: 298.7404432
• Monoisotopic Mass: 298.08843366
• SMILES: N1(C(=O)CCl)CCN(c2c(cc(C(=O)C)cc2)F)CC1
• Canonical SMILES: ClCC(=O)N1CCN(CC1)c1ccc(cc1F)C(=O)C
• InChI: InChI=1S/C14H16ClFN2O2/c1-10(19)11-2-3-13(12(16)8-11)17-4-6-18(7-5-17)14(20)9-15/h2-3,8H,4-7,9H2,1H3
• InChIKey: ICADSZGSHLWDTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-chloroethan-1-one
• IUPAC Traditional name: 1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-chloroethanone
• Synonyms: 1-{4-[4-(chloroacetyl)piperazin-1-yl]-3-fluorophenyl}ethanone

Database IDs

• MDL Number: MFCD08444287
• PubChem SID: 164308233
• PubChem CID: 16227168

CALCULATED PROPERTIES

• Acid pKa: 16.335693
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.3929968
• LogD (pH = 7.4): 1.3929969
• Log P: 1.3929969
• Molar Refractivity: 76.1803 cm^3
• Polarizability: 28.32385 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.716

Product Information

• Purity: 95%