3-bromo-1-methyl-5-(trifluoromethyl)-1,2-dihydropyridin-2-one

• ChemBase ID: 290594
• Molecular Formular: C7H5BrF3NO
• Molecular Mass: 256.0199096
• Monoisotopic Mass: 254.95066045
• SMILES: O=c1c(Br)cc(C(F)(F)F)cn1C
• Canonical SMILES: Cn1cc(cc(c1=O)Br)C(F)(F)F
• InChI: InChI=1S/C7H5BrF3NO/c1-12-3-4(7(9,10)11)2-5(8)6(12)13/h2-3H,1H3
• InChIKey: FTCGYBIUAXXLHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-1-methyl-5-(trifluoromethyl)-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 3-bromo-1-methyl-5-(trifluoromethyl)pyridin-2-one
• Synonyms: 3-Bromo-1-methyl-5-(trifluoromethyl)pyridin-2(1H)-one

Database IDs

• CAS Number: 1215205-35-8
• PubChem SID: 180676125
• PubChem CID: 53217378

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.6738199
• LogD (pH = 7.4): 1.6738199
• Log P: 1.6738199
• Molar Refractivity: 45.7658 cm^3
• Polarizability: 16.297438 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%