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

• ChemBase ID: 803287
• Molecular Formular: C4HF3N2O3
• Molecular Mass: 182.0575496
• Monoisotopic Mass: 181.99392656
• SMILES: o1c(nnc1C(F)(F)F)C(=O)O
• Canonical SMILES: OC(=O)c1nnc(o1)C(F)(F)F
• InChI: InChI=1S/C4HF3N2O3/c5-4(6,7)3-9-8-1(12-3)2(10)11/h(H,10,11)
• InChIKey: XPLONTOEZSMACT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 944898-06-0

CALCULATED PROPERTIES

• Acid pKa: 2.5164585
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.6300588
• LogD (pH = 7.4): -3.265462
• Log P: 0.2452067
• Molar Refractivity: 29.1679 cm^3
• Polarizability: 9.992681 Å^3
• Polar Surface Area: 76.22 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%