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

• ChemBase ID: 239908
• Molecular Formular: C13H18Cl2F3N3O
• Molecular Mass: 360.2027296
• Monoisotopic Mass: 359.07790223
• SMILES: C(c1c(NC(=O)CN2CCNCC2)cccc1)(F)(F)F.Cl.Cl
• Canonical SMILES: O=C(Nc1ccccc1C(F)(F)F)CN1CCNCC1.Cl.Cl
• InChI: InChI=1S/C13H16F3N3O.2ClH/c14-13(15,16)10-3-1-2-4-11(10)18-12(20)9-19-7-5-17-6-8-19;;/h1-4,17H,5-9H2,(H,18,20);2*1H
• InChIKey: OMSSAWFJTNWSAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22378770
• PubChem SID: 164295818
• PubChem CID: 71756451

CALCULATED PROPERTIES

• Acid pKa: 12.307946
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.5751704
• LogD (pH = 7.4): -0.07436686
• Log P: 1.4443748
• Molar Refractivity: 71.0791 cm^3
• Polarizability: 25.999266 Å^3
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.771

Product Information

• Purity: 95%