N-[4-(dimethoxymethyl)-5-fluoro-3-iodopyridin-2-yl]-2,2-dimethylpropanamide

• ChemBase ID: 54605
• Molecular Formular: C13H18FIN2O3
• Molecular Mass: 396.1964932
• Monoisotopic Mass: 396.03461867
• SMILES: c1(cnc(c(c1C(OC)OC)I)NC(=O)C(C)(C)C)F
• Canonical SMILES: COC(c1c(F)cnc(c1I)NC(=O)C(C)(C)C)OC
• InChI: InChI=1S/C13H18FIN2O3/c1-13(2,3)12(18)17-10-9(15)8(7(14)6-16-10)11(19-4)20-5/h6,11H,1-5H3,(H,16,17,18)
• InChIKey: UFMRMGXPWMGKHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(dimethoxymethyl)-5-fluoro-3-iodopyridin-2-yl]-2,2-dimethylpropanamide
• IUPAC Traditional name: N-[4-(dimethoxymethyl)-5-fluoro-3-iodopyridin-2-yl]-2,2-dimethylpropanamide
• Synonyms: N-(4-(Dimethoxymethyl)-5-fluoro-3-iodopyridin-2-yl)pivalamide; N-(4-(Dimethoxymethyl)-5-fluoro-3-iodopyridin-2-yl)pivalamide

Database IDs

• MDL Number: MFCD18803515
• PubChem SID: 162059368
• PubChem CID: 50989166

CALCULATED PROPERTIES

• Acid pKa: 11.637138
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.6136024
• LogD (pH = 7.4): 3.6135795
• Log P: 3.6136034
• Molar Refractivity: 83.7071 cm^3
• Polarizability: 31.815998 Å^3
• Polar Surface Area: 60.45 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Empirical Formula (Hill Notation): C13H18FIN2O3

DETAILS

Sigma Aldrich - ADE000215

Other Notes
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