2-[4-(2-chloroacetyl)piperazin-1-yl]-N-(4-fluorophenyl)acetamide hydrochloride

• ChemBase ID: 251453
• Molecular Formular: C14H18Cl2FN3O2
• Molecular Mass: 350.2160232
• Monoisotopic Mass: 349.07601041
• SMILES: N1(C(=O)CCl)CCN(CC(=O)Nc2ccc(F)cc2)CC1.Cl
• Canonical SMILES: ClCC(=O)N1CCN(CC1)CC(=O)Nc1ccc(cc1)F.Cl
• InChI: InChI=1S/C14H17ClFN3O2.ClH/c15-9-14(21)19-7-5-18(6-8-19)10-13(20)17-12-3-1-11(16)2-4-12;/h1-4H,5-10H2,(H,17,20);1H
• InChIKey: CVRJQHVANYIYRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(2-chloroacetyl)piperazin-1-yl]-N-(4-fluorophenyl)acetamide hydrochloride
• IUPAC Traditional name: 2-[4-(2-chloroacetyl)piperazin-1-yl]-N-(4-fluorophenyl)acetamide hydrochloride
• Synonyms: 2-[4-(chloroacetyl)piperazin-1-yl]-N-(4-fluorophenyl)acetamide hydrochloride

Database IDs

• MDL Number: MFCD08457588
• PubChem SID: 164307363
• PubChem CID: 16370768

CALCULATED PROPERTIES

• Acid pKa: 13.715416
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.81100994
• LogD (pH = 7.4): 0.85591054
• Log P: 0.85651433
• Molar Refractivity: 79.6409 cm^3
• Polarizability: 29.85698 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 192 - 195°C
• Hydrophobicity(logP): 1.887

Product Information

• Purity: 95%
• Salt Data: HCl