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

• ChemBase ID: 290592
• Molecular Formular: C13H9BrF3NO
• Molecular Mass: 332.1158696
• Monoisotopic Mass: 330.98196057
• SMILES: O=c1c(Br)cc(C(F)(F)F)cn1Cc1ccccc1
• Canonical SMILES: Brc1cc(cn(c1=O)Cc1ccccc1)C(F)(F)F
• InChI: InChI=1S/C13H9BrF3NO/c14-11-6-10(13(15,16)17)8-18(12(11)19)7-9-4-2-1-3-5-9/h1-6,8H,7H2
• InChIKey: FIJNVJVKAFYPBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1215206-00-0
• PubChem SID: 180676123
• PubChem CID: 53217376

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.398293
• LogD (pH = 7.4): 3.398293
• Log P: 3.398293
• Molar Refractivity: 70.3784 cm^3
• Polarizability: 25.443472 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%