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

• ChemBase ID: 34937
• Molecular Formular: C11H6F3NO3
• Molecular Mass: 257.1654496
• Monoisotopic Mass: 257.02997772
• SMILES: c1(c(c2cc(C(F)(F)F)ccc2)ocn1)C(=O)O
• Canonical SMILES: OC(=O)c1ncoc1c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C11H6F3NO3/c12-11(13,14)7-3-1-2-6(4-7)9-8(10(16)17)15-5-18-9/h1-5H,(H,16,17)
• InChIKey: CGOSBKOCNUXOHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[3-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxylic acid
• IUPAC Traditional name: 5-[3-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxylic acid
• Synonyms: 5-[3-(Trifluoromethyl)phenyl]-1,3-oxazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD01934489
• PubChem SID: 160998244
• PubChem CID: 2739753

CALCULATED PROPERTIES

• Acid pKa: 3.911705
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8092193
• LogD (pH = 7.4): -0.803865
• Log P: 2.4036455
• Molar Refractivity: 54.639 cm^3
• Polarizability: 20.86213 Å^3
• Polar Surface Area: 63.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false