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

• ChemBase ID: 258520
• Molecular Formular: C12H9F3N2O2
• Molecular Mass: 270.2072696
• Monoisotopic Mass: 270.0616122
• SMILES: c1(C(F)(F)F)c(ccc(NC(=O)c2cocc2)c1)N
• Canonical SMILES: O=C(c1cocc1)Nc1ccc(c(c1)C(F)(F)F)N
• InChI: InChI=1S/C12H9F3N2O2/c13-12(14,15)9-5-8(1-2-10(9)16)17-11(18)7-3-4-19-6-7/h1-6H,16H2,(H,17,18)
• InChIKey: ZJUSSEKPEDOJCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09045925
• PubChem SID: 164314430
• PubChem CID: 16773569

CALCULATED PROPERTIES

• Acid pKa: 11.101078
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.2542062
• LogD (pH = 7.4): 2.2542155
• Log P: 2.2542987
• Molar Refractivity: 64.779 cm^3
• Polarizability: 22.21815 Å^3
• Polar Surface Area: 68.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 121 - 123°C
• Hydrophobicity(logP): 1.978

Product Information

• Purity: 95%