N-[4-amino-3-(trifluoromethyl)phenyl]furan-2-carboxamide

• ChemBase ID: 252973
• Molecular Formular: C12H9F3N2O2
• Molecular Mass: 270.2072696
• Monoisotopic Mass: 270.0616122
• SMILES: c1(C(F)(F)F)c(ccc(NC(=O)c2occc2)c1)N
• Canonical SMILES: O=C(c1ccco1)Nc1ccc(c(c1)C(F)(F)F)N
• InChI: InChI=1S/C12H9F3N2O2/c13-12(14,15)8-6-7(3-4-9(8)16)17-11(18)10-2-1-5-19-10/h1-6H,16H2,(H,17,18)
• InChIKey: MFDLOLOPZMOQDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-amino-3-(trifluoromethyl)phenyl]furan-2-carboxamide
• IUPAC Traditional name: N-[4-amino-3-(trifluoromethyl)phenyl]furan-2-carboxamide
• Synonyms: N-[4-amino-3-(trifluoromethyl)phenyl]-2-furamide

Database IDs

• MDL Number: MFCD08691266
• PubChem SID: 164308883
• PubChem CID: 16227543

CALCULATED PROPERTIES

• Acid pKa: 10.423298
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.1742103
• LogD (pH = 7.4): 2.1739078
• Log P: 2.1742997
• Molar Refractivity: 64.6565 cm^3
• Polarizability: 22.220594 Å^3
• Polar Surface Area: 68.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 120 - 122°C
• Hydrophobicity(logP): 2.107

Product Information

• Purity: 95%