2-(piperazin-1-yl)-N-[4-(trifluoromethoxy)phenyl]acetamide

• ChemBase ID: 245024
• Molecular Formular: C13H16F3N3O2
• Molecular Mass: 303.2802496
• Monoisotopic Mass: 303.11946143
• SMILES: C(Oc1ccc(NC(=O)CN2CCNCC2)cc1)(F)(F)F
• Canonical SMILES: O=C(Nc1ccc(cc1)OC(F)(F)F)CN1CCNCC1
• InChI: InChI=1S/C13H16F3N3O2/c14-13(15,16)21-11-3-1-10(2-4-11)18-12(20)9-19-7-5-17-6-8-19/h1-4,17H,5-9H2,(H,18,20)
• InChIKey: BOKOIEFYMQPSSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06386708
• PubChem SID: 164300934
• PubChem CID: 2517714

CALCULATED PROPERTIES

• Acid pKa: 13.746175
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.0225921
• LogD (pH = 7.4): 0.4783239
• Log P: 1.9976379
• Molar Refractivity: 68.1757 cm^3
• Polarizability: 26.76597 Å^3
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 86 - 88°C
• Hydrophobicity(logP): 2.072

Product Information

• Purity: 95%