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

• ChemBase ID: 287713
• Molecular Formular: C10H5F3N2O3
• Molecular Mass: 258.1535096
• Monoisotopic Mass: 258.02522669
• SMILES: O=C(O)c1cccc(c2noc(C(F)(F)F)n2)c1
• Canonical SMILES: OC(=O)c1cccc(c1)c1noc(n1)C(F)(F)F
• InChI: InChI=1S/C10H5F3N2O3/c11-10(12,13)9-14-7(15-18-9)5-2-1-3-6(4-5)8(16)17/h1-4H,(H,16,17)
• InChIKey: ZTOAUVQUTVRHBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1092400-82-2
• MDL Number: MFCD09907879
• PubChem SID: 180673244
• PubChem CID: 25180854

CALCULATED PROPERTIES

• Polarizability: 19.51621 Å^3
• Polar Surface Area: 76.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 3.9005475
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3879573
• LogD (pH = 7.4): -0.24811575
• Log P: 2.993791
• Molar Refractivity: 64.7923 cm^3

PROPERTIES

Product Information

• Purity: 95+%