2-[(furan-2-ylmethyl)amino]-N-[2-(trifluoromethyl)phenyl]acetamide hydrochloride

• ChemBase ID: 233305
• Molecular Formular: C14H14ClF3N2O2
• Molecular Mass: 334.7213696
• Monoisotopic Mass: 334.06959004
• SMILES: C(c1c(NC(=O)CNCc2occc2)cccc1)(F)(F)F.Cl
• Canonical SMILES: O=C(Nc1ccccc1C(F)(F)F)CNCc1ccco1.Cl
• InChI: InChI=1S/C14H13F3N2O2.ClH/c15-14(16,17)11-5-1-2-6-12(11)19-13(20)9-18-8-10-4-3-7-21-10;/h1-7,18H,8-9H2,(H,19,20);1H
• InChIKey: WFTBHJZXTZMEIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(furan-2-ylmethyl)amino]-N-[2-(trifluoromethyl)phenyl]acetamide hydrochloride
• IUPAC Traditional name: 2-[(furan-2-ylmethyl)amino]-N-[2-(trifluoromethyl)phenyl]acetamide hydrochloride
• Synonyms: 2-[(2-furylmethyl)amino]-N-[2-(trifluoromethyl)phenyl]acetamide hydrochloride

Database IDs

• MDL Number: MFCD07286698
• PubChem SID: 164289215
• PubChem CID: 16244720

CALCULATED PROPERTIES

• Acid pKa: 12.314364
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.92959654
• LogD (pH = 7.4): 2.2517493
• Log P: 2.381975
• Molar Refractivity: 72.0325 cm^3
• Polarizability: 26.187023 Å^3
• Polar Surface Area: 54.27 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 180 - 183°C
• Hydrophobicity(logP): 1.532

Product Information

• Purity: 95%
• Salt Data: HCl