3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole-5-carboxylic acid

• ChemBase ID: 807563
• Molecular Formular: C10H5F3N2O3
• Molecular Mass: 258.1535096
• Monoisotopic Mass: 258.02522669
• SMILES: o1nc(nc1C(=O)O)c1ccc(cc1)C(F)(F)F
• Canonical SMILES: OC(=O)c1onc(n1)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C10H5F3N2O3/c11-10(12,13)6-3-1-5(2-4-6)7-14-8(9(16)17)18-15-7/h1-4H,(H,16,17)
• InChIKey: ZFYQFNWJHMOJIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole-5-carboxylic acid
• IUPAC Traditional name: 3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole-5-carboxylic acid
• Synonyms: 3-[4-(TRIFLUOROMETHYL)PHENYL]-1,2,4-OXADIAZOLE-5-CARBOXYLIC ACID

CALCULATED PROPERTIES

• Acid pKa: 2.5199924
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.10846793
• LogD (pH = 7.4): -0.5754051
• Log P: 2.993791
• Molar Refractivity: 64.7923 cm^3
• Polarizability: 19.523315 Å^3
• Polar Surface Area: 76.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%