N-{5-fluoro-4-[(hydroxyimino)methyl]-3-iodopyridin-2-yl}-2,2-dimethylpropanamide

• ChemBase ID: 54599
• Molecular Formular: C11H13FIN3O2
• Molecular Mass: 365.1426932
• Monoisotopic Mass: 365.00365289
• SMILES: c1(cnc(c(c1/C=N/O)I)NC(=O)C(C)(C)C)F
• Canonical SMILES: O/N=C/c1c(F)cnc(c1I)NC(=O)C(C)(C)C
• InChI: InChI=1S/C11H13FIN3O2/c1-11(2,3)10(17)16-9-8(13)6(4-15-18)7(12)5-14-9/h4-5,18H,1-3H3,(H,14,16,17)/b15-4+
• InChIKey: OYAWKKTTWKTXBH-SYZQJQIISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{5-fluoro-4-[(hydroxyimino)methyl]-3-iodopyridin-2-yl}-2,2-dimethylpropanamide; N-{5-fluoro-4-[(1E)-(hydroxyimino)methyl]-3-iodopyridin-2-yl}-2,2-dimethylpropanamide
• IUPAC Traditional name: N-{5-fluoro-4-[(hydroxyimino)methyl]-3-iodopyridin-2-yl}-2,2-dimethylpropanamide; N-{5-fluoro-4-[(1E)-(hydroxyimino)methyl]-3-iodopyridin-2-yl}-2,2-dimethylpropanamide
• Synonyms: (E)-N-(5-Fluoro-4-((hydroxyimino)methyl)-3-iodopyridin-2-yl)pivalamide; (E)-N-(5-Fluoro-4-((hydroxyimino)methyl)-3-iodopyridin-2-yl)pivalamide

Database IDs

• MDL Number: MFCD18803510
• PubChem SID: 162059362
• PubChem CID: 56829082

CALCULATED PROPERTIES

• Acid pKa: 7.3835793
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.1752815
• LogD (pH = 7.4): 2.873466
• Log P: 3.1809063
• Molar Refractivity: 76.7646 cm^3
• Polarizability: 28.213337 Å^3
• Polar Surface Area: 74.58 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Empirical Formula (Hill Notation): C11H13FIN3O2

DETAILS

Sigma Aldrich - ADE000211

Other Notes
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