N-[5-fluoro-3-(hydroxymethyl)pyridin-2-yl]-2,2-dimethylpropanamide

• ChemBase ID: 65630
• Molecular Formular: C11H15FN2O2
• Molecular Mass: 226.2474032
• Monoisotopic Mass: 226.11175595
• SMILES: c1(cnc(c(c1)CO)NC(=O)C(C)(C)C)F
• Canonical SMILES: OCc1cc(F)cnc1NC(=O)C(C)(C)C
• InChI: InChI=1S/C11H15FN2O2/c1-11(2,3)10(16)14-9-7(6-15)4-8(12)5-13-9/h4-5,15H,6H2,1-3H3,(H,13,14,16)
• InChIKey: LBAFIQNTMZIFLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD20487124
• PubChem SID: 162031369
• PubChem CID: 71299123

CALCULATED PROPERTIES

• Acid pKa: 11.891281
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.7626137
• LogD (pH = 7.4): 1.7626164
• Log P: 1.7626299
• Molar Refractivity: 59.8123 cm^3
• Polarizability: 22.02268 Å^3
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false