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

• ChemBase ID: 51574
• Molecular Formular: C11H13FN2O2
• Molecular Mass: 224.2315232
• Monoisotopic Mass: 224.09610589
• SMILES: c1(cnc(c(c1)C=O)NC(=O)C(C)(C)C)F
• Canonical SMILES: O=Cc1cc(F)cnc1NC(=O)C(C)(C)C
• InChI: InChI=1S/C11H13FN2O2/c1-11(2,3)10(16)14-9-7(6-15)4-8(12)5-13-9/h4-6H,1-3H3,(H,13,14,16)
• InChIKey: DCHHGGYJXRRFGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD15530271
• PubChem SID: 162056337
• PubChem CID: 46318086

CALCULATED PROPERTIES

• Acid pKa: 11.632578
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8924782
• LogD (pH = 7.4): 2.8924577
• Log P: 2.892482
• Molar Refractivity: 59.5804 cm^3
• Polarizability: 21.475075 Å^3
• Polar Surface Area: 59.06 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): C11H13FN2O2

DETAILS

Sigma Aldrich - ADE000114

Other Notes
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