4-(propan-2-yl)-2-(trifluoromethyl)-2,5-dihydro-1,3-oxazol-5-one

• ChemBase ID: 248644
• Molecular Formular: C7H8F3NO2
• Molecular Mass: 195.1391296
• Monoisotopic Mass: 195.05071316
• SMILES: N1=C(C(=O)OC1C(F)(F)F)C(C)C
• Canonical SMILES: CC(C1=NC(OC1=O)C(F)(F)F)C
• InChI: InChI=1S/C7H8F3NO2/c1-3(2)4-5(12)13-6(11-4)7(8,9)10/h3,6H,1-2H3
• InChIKey: TWLWBYBADKQLEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(propan-2-yl)-2-(trifluoromethyl)-2,5-dihydro-1,3-oxazol-5-one
• IUPAC Traditional name: 4-isopropyl-2-(trifluoromethyl)-2H-1,3-oxazol-5-one
• Synonyms: 4-(propan-2-yl)-2-(trifluoromethyl)-2,5-dihydro-1,3-oxazol-5-one

Database IDs

• PubChem SID: 164304554
• PubChem CID: 14290091

CALCULATED PROPERTIES

• Acid pKa: 11.195525
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0344095
• LogD (pH = 7.4): 3.0343409
• Log P: 3.0344105
• Molar Refractivity: 37.1327 cm^3
• Polarizability: 14.074306 Å^3
• Polar Surface Area: 38.66 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.46

Product Information

• Purity: 95%