2,2,2-trifluoro-1-(4-methoxypyridin-3-yl)ethan-1-one

• ChemBase ID: 815102
• Molecular Formular: C8H6F3NO2
• Molecular Mass: 205.1339496
• Monoisotopic Mass: 205.0350631
• SMILES: C(=O)(C(F)(F)F)c1cnccc1OC
• Canonical SMILES: COc1ccncc1C(=O)C(F)(F)F
• InChI: InChI=1S/C8H6F3NO2/c1-14-6-2-3-12-4-5(6)7(13)8(9,10)11/h2-4H,1H3
• InChIKey: WDBXBAXOBYRYAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoro-1-(4-methoxypyridin-3-yl)ethan-1-one
• IUPAC Traditional name: 2,2,2-trifluoro-1-(4-methoxypyridin-3-yl)ethanone
• Synonyms: 2,2,2-trifluoro-1-(4-methoxypyridin-3-yl)ethanone

Database IDs

• CAS Number: 1060805-29-9

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.1782495
• LogD (pH = 7.4): 1.2862582
• Log P: 1.2878783
• Molar Refractivity: 41.7773 cm^3
• Polarizability: 15.265554 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%