2,2-dimethyl-N-[3-(tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)pyridin-2-yl]propanamide

• ChemBase ID: 65601
• Molecular Formular: C17H24BF3N2O3
• Molecular Mass: 372.1902696
• Monoisotopic Mass: 372.1832077
• SMILES: c1(cnc(c(c1)B1OC(C(O1)(C)C)(C)C)NC(=O)C(C)(C)C)C(F)(F)F
• Canonical SMILES: O=C(C(C)(C)C)Nc1ncc(cc1B1OC(C(O1)(C)C)(C)C)C(F)(F)F
• InChI: InChI=1S/C17H24BF3N2O3/c1-14(2,3)13(24)23-12-11(8-10(9-22-12)17(19,20)21)18-25-15(4,5)16(6,7)26-18/h8-9H,1-7H3,(H,22,23,24)
• InChIKey: HPNRDPOPMKBCOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dimethyl-N-[3-(tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)pyridin-2-yl]propanamide
• IUPAC Traditional name: 2,2-dimethyl-N-[3-(tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)pyridin-2-yl]propanamide
• Synonyms: N-(3-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)pyridin-2-yl)pivalamide; N-(3-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)pyridin-2-yl)pivalamide

Database IDs

• MDL Number: MFCD18206639
• PubChem SID: 162031340
• PubChem CID: 71299102

CALCULATED PROPERTIES

• Acid pKa: 11.668995
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.35099
• LogD (pH = 7.4): 5.3510756
• Log P: 5.3511
• Molar Refractivity: 88.4088 cm^3
• Polarizability: 34.62375 Å^3
• Polar Surface Area: 60.45 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Empirical Formula (Hill Notation): C17H24BF3N2O3

DETAILS

Sigma Aldrich - ADE000236

Other Notes
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