1-[5-bromo-2-(trifluoromethyl)pyridin-3-yl]ethan-1-one

• ChemBase ID: 801294
• Molecular Formular: C8H5BrF3NO
• Molecular Mass: 268.0306096
• Monoisotopic Mass: 266.95066045
• SMILES: C(=O)(C)c1c(ncc(c1)Br)C(F)(F)F
• Canonical SMILES: CC(=O)c1cc(Br)cnc1C(F)(F)F
• InChI: InChI=1S/C8H5BrF3NO/c1-4(14)6-2-5(9)3-13-7(6)8(10,11)12/h2-3H,1H3
• InChIKey: LJIMXIWOZUHRLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[5-bromo-2-(trifluoromethyl)pyridin-3-yl]ethan-1-one
• IUPAC Traditional name: 1-[5-bromo-2-(trifluoromethyl)pyridin-3-yl]ethanone
• Synonyms: 1-[5-BROMO-2-(TRIFLUOROMETHYL)PYRIDIN-3-YL]ETHANONE

CALCULATED PROPERTIES

• Acid pKa: 14.8819895
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3456724
• LogD (pH = 7.4): 2.3456724
• Log P: 2.3456724
• Molar Refractivity: 47.5284 cm^3
• Polarizability: 17.66288 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%