N-[1-(5-bromo-3-fluoropyridin-2-yl)ethenyl]acetamide

• ChemBase ID: 54426
• Molecular Formular: C9H8BrFN2O
• Molecular Mass: 259.0750232
• Monoisotopic Mass: 257.98040311
• SMILES: c1(cnc(c(c1)F)C(=C)NC(=O)C)Br
• Canonical SMILES: CC(=O)NC(=C)c1ncc(cc1F)Br
• InChI: InChI=1S/C9H8BrFN2O/c1-5(13-6(2)14)9-8(11)3-7(10)4-12-9/h3-4H,1H2,2H3,(H,13,14)
• InChIKey: QBLXJZARYMBSNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(5-bromo-3-fluoropyridin-2-yl)ethenyl]acetamide
• IUPAC Traditional name: N-[1-(5-bromo-3-fluoropyridin-2-yl)ethenyl]acetamide
• Synonyms: N-(1-(5-Bromo-3-fluoropyridin-2-yl)vinyl)acetamide; N-(1-(5-Bromo-3-fluoropyridin-2-yl)vinyl)acetamide

Database IDs

• MDL Number: MFCD17171316
• PubChem SID: 162059189
• PubChem CID: 44196681

CALCULATED PROPERTIES

• Acid pKa: 13.376398
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2176946
• LogD (pH = 7.4): 1.2176987
• Log P: 1.2176992
• Molar Refractivity: 54.0482 cm^3
• Polarizability: 20.512665 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C9H8BrFN2O

DETAILS

Sigma Aldrich - ADE000155

Other Notes
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