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

• ChemBase ID: 51576
• Molecular Formular: C10H12FIN2O
• Molecular Mass: 322.1179532
• Monoisotopic Mass: 321.99783923
• SMILES: c1(cnc(c(c1)I)NC(=O)C(C)(C)C)F
• Canonical SMILES: Fc1cnc(c(c1)I)NC(=O)C(C)(C)C
• InChI: InChI=1S/C10H12FIN2O/c1-10(2,3)9(15)14-8-7(12)4-6(11)5-13-8/h4-5H,1-3H3,(H,13,14,15)
• InChIKey: KLZLMQFUCCKANF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 823218-50-4
• MDL Number: MFCD16628213
• PubChem SID: 162056339
• PubChem CID: 18455991

CALCULATED PROPERTIES

• Acid pKa: 11.676528
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.4589229
• LogD (pH = 7.4): 3.4589024
• Log P: 3.458924
• Molar Refractivity: 66.3589 cm^3
• Polarizability: 24.869068 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): C10H12FIN2O

DETAILS

Sigma Aldrich - ADE000116

Other Notes
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