1-[5-(trifluoromethoxy)pyridin-3-yl]ethan-1-one

• ChemBase ID: 815403
• Molecular Formular: C8H6F3NO2
• Molecular Mass: 205.1339496
• Monoisotopic Mass: 205.0350631
• SMILES: C(=O)(C)c1cncc(c1)OC(F)(F)F
• Canonical SMILES: CC(=O)c1cncc(c1)OC(F)(F)F
• InChI: InChI=1S/C8H6F3NO2/c1-5(13)6-2-7(4-12-3-6)14-8(9,10)11/h2-4H,1H3
• InChIKey: QOXALTDIEUOMKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[5-(trifluoromethoxy)pyridin-3-yl]ethan-1-one
• IUPAC Traditional name: 1-[5-(trifluoromethoxy)pyridin-3-yl]ethanone
• Synonyms: 1-(5-(trifluoromethoxy)pyridin-3-yl)ethanone

Database IDs

• CAS Number: 1060815-11-3

CALCULATED PROPERTIES

• Acid pKa: 15.371839
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7425766
• LogD (pH = 7.4): 1.7443104
• Log P: 1.7443326
• Molar Refractivity: 37.3742 cm^3
• Polarizability: 15.272767 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%