5-(3,3,3-trifluoropropyl)-1,3-oxazole-4-carboxylic acid

• ChemBase ID: 282907
• Molecular Formular: C7H6F3NO3
• Molecular Mass: 209.1226496
• Monoisotopic Mass: 209.02997772
• SMILES: c1(ncoc1CCC(F)(F)F)C(=O)O
• Canonical SMILES: OC(=O)c1ncoc1CCC(F)(F)F
• InChI: InChI=1S/C7H6F3NO3/c8-7(9,10)2-1-4-5(6(12)13)11-3-14-4/h3H,1-2H2,(H,12,13)
• InChIKey: CDWNXJFAWVEXAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD21221291
• PubChem SID: 180668438
• PubChem CID: 65354675

CALCULATED PROPERTIES

• Acid pKa: 3.753221
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.43203986
• LogD (pH = 7.4): -1.9678746
• Log P: 1.3153844
• Molar Refractivity: 38.7096 cm^3
• Polarizability: 14.020433 Å^3
• Polar Surface Area: 63.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 139 - 141°C
• Hydrophobicity(logP): -0.034

Product Information

• Purity: 95%