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

• ChemBase ID: 803297
• Molecular Formular: C10H5F3N2O3
• Molecular Mass: 258.1535096
• Monoisotopic Mass: 258.02522669
• SMILES: o1c(nnc1c1cc(ccc1)C(F)(F)F)C(=O)O
• Canonical SMILES: OC(=O)c1nnc(o1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C10H5F3N2O3/c11-10(12,13)6-3-1-2-5(4-6)7-14-15-8(18-7)9(16)17/h1-4H,(H,16,17)
• InChIKey: STDNQDCNXHXDCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• Acid pKa: 2.5900595
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.9245791
• LogD (pH = 7.4): -1.6148522
• Log P: 1.8924321
• Molar Refractivity: 64.7923 cm^3
• Polarizability: 19.525412 Å^3
• Polar Surface Area: 76.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%