3-phenyl-4-(trifluoromethyl)-1,2-oxazole-5-carbaldehyde

• ChemBase ID: 801795
• Molecular Formular: C11H6F3NO2
• Molecular Mass: 241.1660496
• Monoisotopic Mass: 241.0350631
• SMILES: o1nc(c(c1C=O)C(F)(F)F)c1ccccc1
• Canonical SMILES: O=Cc1onc(c1C(F)(F)F)c1ccccc1
• InChI: InChI=1S/C11H6F3NO2/c12-11(13,14)9-8(6-16)17-15-10(9)7-4-2-1-3-5-7/h1-6H
• InChIKey: OYSXNTPXYUQKNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-phenyl-4-(trifluoromethyl)-1,2-oxazole-5-carbaldehyde
• IUPAC Traditional name: 3-phenyl-4-(trifluoromethyl)-1,2-oxazole-5-carbaldehyde
• Synonyms: 3-PHENYL-4-(TRIFLUOROMETHYL)ISOXAZOLE-5-CARBALDEHYDE

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.881219
• LogD (pH = 7.4): 2.881219
• Log P: 2.881219
• Molar Refractivity: 54.6994 cm^3
• Polarizability: 20.31609 Å^3
• Polar Surface Area: 43.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%