3-methyl-N-[4-(trifluoromethyl)phenyl]-1,2-oxazole-4-carboxamide

• ChemBase ID: 166481
• Molecular Formular: C12H9F3N2O2
• Molecular Mass: 270.2072696
• Monoisotopic Mass: 270.0616122
• SMILES: c1(nocc1C(=O)Nc1ccc(cc1)C(F)(F)F)C
• Canonical SMILES: O=C(c1conc1C)Nc1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C12H9F3N2O2/c1-7-10(6-19-17-7)11(18)16-9-4-2-8(3-5-9)12(13,14)15/h2-6H,1H3,(H,16,18)
• InChIKey: SNUBGILHVSSQAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-N-[4-(trifluoromethyl)phenyl]-1,2-oxazole-4-carboxamide
• IUPAC Traditional name: 3-methyl-N-[4-(trifluoromethyl)phenyl]-1,2-oxazole-4-carboxamide
• Synonyms: 3-Methyl-N-[4-(trifluoromethyl)phenyl]-4-isoxazolecarboxamide; N-[4-(Trifluoromethyl)phenyl]-3-methylisoxazole-4-carboxamide; 5-Desmethyl-3-methyl Leflunomide

Database IDs

• CAS Number: 208401-20-1
• PubChem SID: 162260614
• PubChem CID: 9860220

CALCULATED PROPERTIES

• Acid pKa: 10.1529255
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.438885
• LogD (pH = 7.4): 2.4381664
• Log P: 2.4388947
• Molar Refractivity: 63.5987 cm^3
• Polarizability: 21.990826 Å^3
• Polar Surface Area: 55.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - D291935

The 3-methyl-isomer of Leflunomide (L322750), as a poisonous impurity.