5-iodo-3-(trifluoromethyl)-1,2-dihydropyridin-2-one

• ChemBase ID: 287752
• Molecular Formular: C6H3F3INO
• Molecular Mass: 288.9937996
• Monoisotopic Mass: 288.92114638
• SMILES: O=c1c(C(F)(F)F)cc(I)c[nH]1
• Canonical SMILES: FC(c1cc(I)c[nH]c1=O)(F)F
• InChI: InChI=1S/C6H3F3INO/c7-6(8,9)4-1-3(10)2-11-5(4)12/h1-2H,(H,11,12)
• InChIKey: ACMILMILHHLANU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-iodo-3-(trifluoromethyl)-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 5-iodo-3-(trifluoromethyl)-1H-pyridin-2-one
• Synonyms: 5-Iodo-3-(trifluoromethyl)pyridin-2(1H)-one

Database IDs

• CAS Number: 887707-23-5
• MDL Number: MFCD12024303
• PubChem SID: 180673283
• PubChem CID: 11522099

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.6075715
• LogD (pH = 7.4): 1.441109
• Log P: 1.6103357
• Molar Refractivity: 46.6088 cm^3
• Polarizability: 16.915125 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 7.6418843

PROPERTIES

Product Information

• Purity: 95+%