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

• ChemBase ID: 282911
• Molecular Formular: C6H2F5NO3
• Molecular Mass: 231.076996
• Monoisotopic Mass: 230.99548403
• SMILES: c1(c(noc1C(F)F)C(F)(F)F)C(=O)O
• Canonical SMILES: OC(=O)c1c(onc1C(F)(F)F)C(F)F
• InChI: InChI=1S/C6H2F5NO3/c7-4(8)2-1(5(13)14)3(12-15-2)6(9,10)11/h4H,(H,13,14)
• InChIKey: RTZYVKPIMYRKID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(difluoromethyl)-3-(trifluoromethyl)-1,2-oxazole-4-carboxylic acid
• IUPAC Traditional name: 5-(difluoromethyl)-3-(trifluoromethyl)-1,2-oxazole-4-carboxylic acid
• Synonyms: 5-(difluoromethyl)-3-(trifluoromethyl)-1,2-oxazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD22392250
• PubChem SID: 180668442
• PubChem CID: 71874108

CALCULATED PROPERTIES

• Acid pKa: 3.933834
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.0049391394
• LogD (pH = 7.4): -1.6276208
• Log P: 1.5681621
• Molar Refractivity: 35.3194 cm^3
• Polarizability: 12.474664 Å^3
• Polar Surface Area: 63.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.443

Product Information

• Purity: 95%