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

• ChemBase ID: 234376
• Molecular Formular: C12H15Cl2FN2O
• Molecular Mass: 293.1647032
• Monoisotopic Mass: 292.05454669
• SMILES: N1(C(=O)CCl)CCN(c2ccc(cc2)F)CC1.Cl
• Canonical SMILES: ClCC(=O)N1CCN(CC1)c1ccc(cc1)F.Cl
• InChI: InChI=1S/C12H14ClFN2O.ClH/c13-9-12(17)16-7-5-15(6-8-16)11-3-1-10(14)2-4-11;/h1-4H,5-9H2;1H
• InChIKey: APGDLQLIEORZPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08445288
• PubChem SID: 164290286
• PubChem CID: 43810419

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8344088
• LogD (pH = 7.4): 1.8353375
• Log P: 1.8353493
• Molar Refractivity: 65.7775 cm^3
• Polarizability: 24.556541 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 214 - 216°C
• Hydrophobicity(logP): 1.054

Product Information

• Purity: 95%
• Salt Data: HCl