N-[5-fluoro-3-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-yl]-2,2-dimethylpropanamide

• ChemBase ID: 51580
• Molecular Formular: C16H24BFN2O3
• Molecular Mass: 322.1827632
• Monoisotopic Mass: 322.18640126
• SMILES: c1(cnc(c(c1)B1OC(C(O1)(C)C)(C)C)NC(=O)C(C)(C)C)F
• Canonical SMILES: Fc1cnc(c(c1)B1OC(C(O1)(C)C)(C)C)NC(=O)C(C)(C)C
• InChI: InChI=1S/C16H24BFN2O3/c1-14(2,3)13(21)20-12-11(8-10(18)9-19-12)17-22-15(4,5)16(6,7)23-17/h8-9H,1-7H3,(H,19,20,21)
• InChIKey: IUKIHBRQVPSHHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[5-fluoro-3-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-yl]-2,2-dimethylpropanamide
• IUPAC Traditional name: N-[5-fluoro-3-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-yl]-2,2-dimethylpropanamide
• Synonyms: N-(5-Fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-yl)pivalamide; N-(5-Fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-yl)pivalamide

Database IDs

• MDL Number: MFCD16628217
• PubChem SID: 162056343
• PubChem CID: 49761568

CALCULATED PROPERTIES

• Acid pKa: 11.7593975
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.6077967
• LogD (pH = 7.4): 4.6077814
• Log P: 4.6078
• Molar Refractivity: 82.6515 cm^3
• Polarizability: 33.200832 Å^3
• Polar Surface Area: 60.45 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): C16H24BFN2O3

DETAILS

Sigma Aldrich - ADE000120

Other Notes
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