5-methyl-2-(trifluoromethyl)furan-3-carboxamide

• ChemBase ID: 98377
• Molecular Formular: C7H6F3NO2
• Molecular Mass: 193.1232496
• Monoisotopic Mass: 193.0350631
• SMILES: o1c(cc(c1C(F)(F)F)C(=O)N)C
• Canonical SMILES: Cc1cc(c(o1)C(F)(F)F)C(=O)N
• InChI: InChI=1S/C7H6F3NO2/c1-3-2-4(6(11)12)5(13-3)7(8,9)10/h2H,1H3,(H2,11,12)
• InChIKey: NXCKENOPYUWPSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-2-(trifluoromethyl)furan-3-carboxamide
• IUPAC Traditional name: 5-methyl-2-(trifluoromethyl)furan-3-carboxamide
• Synonyms: 5-Methyl-2-(trifluoromethyl)furan-3-carboxamide 97%; 5-methyl-2-(trifluoromethyl)-3-furamide

Database IDs

• CAS Number: 175276-68-3
• MDL Number: MFCD00276988
• PubChem SID: 162084815
• PubChem CID: 2775640

CALCULATED PROPERTIES

• Acid pKa: 12.943644
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.96154255
• LogD (pH = 7.4): 0.9615437
• Log P: 0.96154255
• Molar Refractivity: 38.6507 cm^3
• Polarizability: 13.386007 Å^3
• Polar Surface Area: 56.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 120-123°C

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 97%