N-(3-bromo-5-fluoropyridin-2-yl)acetamide

• ChemBase ID: 68388
• Molecular Formular: C7H6BrFN2O
• Molecular Mass: 233.0377432
• Monoisotopic Mass: 231.96475304
• SMILES: c1(c(cc(cn1)F)Br)NC(=O)C
• Canonical SMILES: CC(=O)Nc1ncc(cc1Br)F
• InChI: InChI=1S/C7H6BrFN2O/c1-4(12)11-7-6(8)2-5(9)3-10-7/h2-3H,1H3,(H,10,11,12)
• InChIKey: GGDXFTPHNXSROV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-bromo-5-fluoropyridin-2-yl)acetamide
• IUPAC Traditional name: N-(3-bromo-5-fluoropyridin-2-yl)acetamide
• Synonyms: 2-Acetamido-3-bromo-5-fluoropyridine

Database IDs

• CAS Number: 1065074-95-4
• MDL Number: MFCD11053869
• PubChem SID: 162034119
• PubChem CID: 45789975

CALCULATED PROPERTIES

• Acid pKa: 11.801663
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4991946
• LogD (pH = 7.4): 1.4991795
• Log P: 1.4991958
• Molar Refractivity: 46.9168 cm^3
• Polarizability: 17.12724 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%