1-[6-(trifluoromethyl)pyridin-3-yl]ethan-1-one

• ChemBase ID: 98585
• Molecular Formular: C8H6F3NO
• Molecular Mass: 189.1345496
• Monoisotopic Mass: 189.04014848
• SMILES: n1c(ccc(c1)C(=O)C)C(F)(F)F
• Canonical SMILES: CC(=O)c1ccc(nc1)C(F)(F)F
• InChI: InChI=1S/C8H6F3NO/c1-5(13)6-2-3-7(12-4-6)8(9,10)11/h2-4H,1H3
• InChIKey: NAUKVLRFGMDIAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[6-(trifluoromethyl)pyridin-3-yl]ethan-1-one
• IUPAC Traditional name: 1-[6-(trifluoromethyl)pyridin-3-yl]ethanone
• Synonyms: 1-(6-(Trifluoromethyl)pyridin-3-yl)ethanone; 1-[6-(Trifluoromethyl)pyridin-3-yl]ethan-1-one; 5-Acetyl-2-(trifluoromethyl)pyridine; 1-[6-(TRIFLUOROMETHYL)PYRIDIN-3-YL]ETHANONE

Database IDs

• CAS Number: 358780-14-0
• MDL Number: MFCD07375085
• PubChem SID: 162084987
• PubChem CID: 21880578

CALCULATED PROPERTIES

• Acid pKa: 15.515296
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.576918
• LogD (pH = 7.4): 1.5769197
• Log P: 1.5769197
• Molar Refractivity: 39.9056 cm^3
• Polarizability: 14.471947 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%; 98%