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

• ChemBase ID: 803173
• Molecular Formular: C4HF3N2O3
• Molecular Mass: 182.0575496
• Monoisotopic Mass: 181.99392656
• SMILES: o1nc(nc1C(=O)O)C(F)(F)F
• Canonical SMILES: OC(=O)c1onc(n1)C(F)(F)F
• InChI: InChI=1S/C4HF3N2O3/c5-4(6,7)3-8-1(2(10)11)12-9-3/h(H,10,11)
• InChIKey: FCCKWAQWPSXDOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• Acid pKa: 2.5052452
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.5602738
• LogD (pH = 7.4): -2.2330685
• Log P: 1.3368368
• Molar Refractivity: 29.0421 cm^3
• Polarizability: 9.994737 Å^3
• Polar Surface Area: 76.22 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%