3-[3-(trifluoromethoxy)phenyl]-1,2-oxazole

• ChemBase ID: 96569
• Molecular Formular: C10H6F3NO2
• Molecular Mass: 229.1553496
• Monoisotopic Mass: 229.0350631
• SMILES: n1c(c2cc(ccc2)OC(F)(F)F)cco1
• Canonical SMILES: FC(Oc1cccc(c1)c1ccon1)(F)F
• InChI: InChI=1S/C10H6F3NO2/c11-10(12,13)16-8-3-1-2-7(6-8)9-4-5-15-14-9/h1-6H
• InChIKey: STSFJGNRFUHEED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(trifluoromethoxy)phenyl]-1,2-oxazole
• IUPAC Traditional name: 3-[3-(trifluoromethoxy)phenyl]-1,2-oxazole
• Synonyms: 3-[3-(Trifluoromethoxy)phenyl]isoxazole

Database IDs

• MDL Number: MFCD01313379
• PubChem SID: 162083218
• PubChem CID: 2781731

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.8019779
• LogD (pH = 7.4): 3.8019786
• Log P: 3.8019786
• Molar Refractivity: 45.3345 cm^3
• Polarizability: 19.111725 Å^3
• Polar Surface Area: 35.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant/Light Sensitive