N-(4-chloro-5-fluoro-3-iodopyridin-2-yl)-2,2-dimethylpropanamide

• ChemBase ID: 54598
• Molecular Formular: C10H11ClFIN2O
• Molecular Mass: 356.5630132
• Monoisotopic Mass: 355.95886688
• SMILES: c1(cnc(c(c1Cl)I)NC(=O)C(C)(C)C)F
• Canonical SMILES: O=C(C(C)(C)C)Nc1ncc(c(c1I)Cl)F
• InChI: InChI=1S/C10H11ClFIN2O/c1-10(2,3)9(16)15-8-7(13)6(11)5(12)4-14-8/h4H,1-3H3,(H,14,15,16)
• InChIKey: SSCZMXOFVDBYHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-chloro-5-fluoro-3-iodopyridin-2-yl)-2,2-dimethylpropanamide
• IUPAC Traditional name: N-(4-chloro-5-fluoro-3-iodopyridin-2-yl)-2,2-dimethylpropanamide
• Synonyms: N-(4-Chloro-5-fluoro-3-iodopyridin-2-yl)pivalamide; N-(4-Chloro-5-fluoro-3-iodopyridin-2-yl)pivalamide

Database IDs

• MDL Number: MFCD18803509
• PubChem SID: 162059361
• PubChem CID: 50986342

CALCULATED PROPERTIES

• Acid pKa: 11.600828
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.0629683
• LogD (pH = 7.4): 4.062943
• Log P: 4.0629687
• Molar Refractivity: 71.1637 cm^3
• Polarizability: 26.907816 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

• Empirical Formula (Hill Notation): C10H11ClFIN2O

DETAILS

Sigma Aldrich - ADE000210

Other Notes
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