2-chloro-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one

• ChemBase ID: 253898
• Molecular Formular: C13H16ClFN2O
• Molecular Mass: 270.7303432
• Monoisotopic Mass: 270.09351904
• SMILES: N1(C(=O)C(Cl)C)CCN(c2ccc(cc2)F)CC1
• Canonical SMILES: CC(C(=O)N1CCN(CC1)c1ccc(cc1)F)Cl
• InChI: InChI=1S/C13H16ClFN2O/c1-10(14)13(18)17-8-6-16(7-9-17)12-4-2-11(15)3-5-12/h2-5,10H,6-9H2,1H3
• InChIKey: SQHVUCXOXGHTTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one
• IUPAC Traditional name: 2-chloro-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one
• Synonyms: 2-chloro-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one

Database IDs

• MDL Number: MFCD09673400
• PubChem SID: 164309808
• PubChem CID: 16495720

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.403173
• LogD (pH = 7.4): 2.4041016
• Log P: 2.4041135
• Molar Refractivity: 70.2714 cm^3
• Polarizability: 26.383766 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.583

Product Information

• Purity: 95%