4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoic acid

• ChemBase ID: 271945
• Molecular Formular: C10H5F3N2O3
• Molecular Mass: 258.1535096
• Monoisotopic Mass: 258.02522669
• SMILES: c1(nc(no1)c1ccc(C(=O)O)cc1)C(F)(F)F
• Canonical SMILES: OC(=O)c1ccc(cc1)c1noc(n1)C(F)(F)F
• InChI: InChI=1S/C10H5F3N2O3/c11-10(12,13)9-14-7(15-18-9)5-1-3-6(4-2-5)8(16)17/h1-4H,(H,16,17)
• InChIKey: WJQLFPSEXHEXRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoic acid
• IUPAC Traditional name: 4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoic acid
• Synonyms: 4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoic acid

Database IDs

• MDL Number: MFCD16659622
• PubChem SID: 164327855
• PubChem CID: 10491405

CALCULATED PROPERTIES

• Acid pKa: 3.720656
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2139382
• LogD (pH = 7.4): -0.33817583
• Log P: 2.993791
• Molar Refractivity: 64.7923 cm^3
• Polarizability: 19.517214 Å^3
• Polar Surface Area: 76.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 249 - 251°C
• Hydrophobicity(logP): 2.338

Product Information

• Purity: 95%