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

• ChemBase ID: 251543
• Molecular Formular: C15H18Cl2F3N3O2
• Molecular Mass: 400.2235296
• Monoisotopic Mass: 399.07281685
• SMILES: C(c1c(NC(=O)CN2CCN(C(=O)CCl)CC2)cccc1)(F)(F)F.Cl
• Canonical SMILES: ClCC(=O)N1CCN(CC1)CC(=O)Nc1ccccc1C(F)(F)F.Cl
• InChI: InChI=1S/C15H17ClF3N3O2.ClH/c16-9-14(24)22-7-5-21(6-8-22)10-13(23)20-12-4-2-1-3-11(12)15(17,18)19;/h1-4H,5-10H2,(H,20,23);1H
• InChIKey: HZVATZAFZUCRIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08444117
• PubChem SID: 164307453
• PubChem CID: 16337331

CALCULATED PROPERTIES

• Acid pKa: 12.307762
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5511636
• LogD (pH = 7.4): 1.5911217
• Log P: 1.5916609
• Molar Refractivity: 85.3982 cm^3
• Polarizability: 31.363306 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.37

Product Information

• Purity: 95%
• Salt Data: HCl