N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(piperazin-1-yl)acetamide dihydrochloride

• ChemBase ID: 233207
• Molecular Formular: C13H17Cl3F3N3O
• Molecular Mass: 394.6477896
• Monoisotopic Mass: 393.03892988
• SMILES: c1(C(F)(F)F)c(ccc(c1)NC(=O)CN1CCNCC1)Cl.Cl.Cl
• Canonical SMILES: O=C(Nc1ccc(c(c1)C(F)(F)F)Cl)CN1CCNCC1.Cl.Cl
• InChI: InChI=1S/C13H15ClF3N3O.2ClH/c14-11-2-1-9(7-10(11)13(15,16)17)19-12(21)8-20-5-3-18-4-6-20;;/h1-2,7,18H,3-6,8H2,(H,19,21);2*1H
• InChIKey: AOTDTBCTKXLUIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(piperazin-1-yl)acetamide dihydrochloride
• IUPAC Traditional name: N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(piperazin-1-yl)acetamide dihydrochloride
• Synonyms: N-[4-chloro-3-(trifluoromethyl)phenyl]-2-piperazin-1-ylacetamide dihydrochloride

Database IDs

• MDL Number: MFCD08448136
• PubChem SID: 164289117
• PubChem CID: 20847927

CALCULATED PROPERTIES

• Acid pKa: 13.273435
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.9712934
• LogD (pH = 7.4): 0.52953845
• Log P: 2.0484195
• Molar Refractivity: 75.8839 cm^3
• Polarizability: 27.976501 Å^3
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.824

Product Information

• Purity: 95%
• Salt Data: 2HCl