2,2,2-trifluoro-1-[3-(trifluoromethyl)naphtho[1,2-c][1,2]oxazol-5-yl]ethan-1-one

• ChemBase ID: 97115
• Molecular Formular: C14H5F6NO2
• Molecular Mass: 333.1854192
• Monoisotopic Mass: 333.02244773
• SMILES: o1c(c2cc(c3ccccc3c2n1)C(=O)C(F)(F)F)C(F)(F)F
• Canonical SMILES: O=C(C(F)(F)F)c1cc2c(c3c1cccc3)noc2C(F)(F)F
• InChI: InChI=1S/C14H5F6NO2/c15-13(16,17)11(22)8-5-9-10(7-4-2-1-3-6(7)8)21-23-12(9)14(18,19)20/h1-5H
• InChIKey: KEBWDNXYMFJTRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoro-1-[3-(trifluoromethyl)naphtho[1,2-c][1,2]oxazol-5-yl]ethan-1-one
• IUPAC Traditional name: 2,2,2-trifluoro-1-[3-(trifluoromethyl)naphtho[1,2-c][1,2]oxazol-5-yl]ethanone
• Synonyms: 2,2,2-Trifluoro-1-[3-(trifluoromethyl)naphtho[1,2-c]isoxazol-5-yl]ethanone

Database IDs

• PubChem SID: 162104354
• PubChem CID: 372107

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.1904206
• LogD (pH = 7.4): 4.1904206
• Log P: 4.1904206
• Molar Refractivity: 67.2926 cm^3
• Polarizability: 25.652456 Å^3
• Polar Surface Area: 43.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant