3-(2-bromoacetyl)-6-(trifluoromethyl)-1,2-dihydropyridin-2-one

• ChemBase ID: 280877
• Molecular Formular: C8H5BrF3NO2
• Molecular Mass: 284.0300096
• Monoisotopic Mass: 282.94557507
• SMILES: c1(c(=O)[nH]c(C(F)(F)F)cc1)C(=O)CBr
• Canonical SMILES: BrCC(=O)c1ccc([nH]c1=O)C(F)(F)F
• InChI: InChI=1S/C8H5BrF3NO2/c9-3-5(14)4-1-2-6(8(10,11)12)13-7(4)15/h1-2H,3H2,(H,13,15)
• InChIKey: UESGIORATZLCQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-bromoacetyl)-6-(trifluoromethyl)-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 3-(2-bromoacetyl)-6-(trifluoromethyl)-1H-pyridin-2-one
• Synonyms: 3-(bromoacetyl)-6-(trifluoromethyl)pyridin-2(1H)-one

Database IDs

• MDL Number: MFCD09971733
• PubChem SID: 180666408
• PubChem CID: 25324689

CALCULATED PROPERTIES

• Acid pKa: 7.4185963
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4523206
• LogD (pH = 7.4): 1.2101324
• Log P: 1.4569305
• Molar Refractivity: 51.928 cm^3
• Polarizability: 18.27646 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.629

Product Information

• Purity: 95%