5-(trifluoromethyl)-1-[5-(trifluoromethyl)pyridin-2-yl]-1,2-dihydropyridin-2-one

• ChemBase ID: 280167
• Molecular Formular: C12H6F6N2O
• Molecular Mass: 308.1792592
• Monoisotopic Mass: 308.03843214
• SMILES: n1(cc(C(F)(F)F)ccc1=O)c1ncc(C(F)(F)F)cc1
• Canonical SMILES: O=c1ccc(cn1c1ccc(cn1)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C12H6F6N2O/c13-11(14,15)7-1-3-9(19-5-7)20-6-8(12(16,17)18)2-4-10(20)21/h1-6H
• InChIKey: HASVQEZZLLGSHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(trifluoromethyl)-1-[5-(trifluoromethyl)pyridin-2-yl]-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 5-(trifluoromethyl)-1-[5-(trifluoromethyl)pyridin-2-yl]pyridin-2-one
• Synonyms: 5,5'-bis(trifluoromethyl)-2H-1,2'-bipyridin-2-one

Database IDs

• MDL Number: MFCD00841259
• PubChem SID: 180665698
• PubChem CID: 2929431

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.7609015
• LogD (pH = 7.4): 2.7609181
• Log P: 2.7609184
• Molar Refractivity: 62.0644 cm^3
• Polarizability: 21.42922 Å^3
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.784

Product Information

• Purity: 95%