2,3-dimethoxy-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)pyridine

• ChemBase ID: 54503
• Molecular Formular: C14H19BF3NO4
• Molecular Mass: 333.1111696
• Monoisotopic Mass: 333.13592315
• SMILES: c1(cnc(c(c1B1OC(C(O1)(C)C)(C)C)OC)OC)C(F)(F)F
• Canonical SMILES: COc1c(OC)ncc(c1B1OC(C(O1)(C)C)(C)C)C(F)(F)F
• InChI: InChI=1S/C14H19BF3NO4/c1-12(2)13(3,4)23-15(22-12)9-8(14(16,17)18)7-19-11(21-6)10(9)20-5/h7H,1-6H3
• InChIKey: HMUKCBZNHGKNND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dimethoxy-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)pyridine
• IUPAC Traditional name: 2,3-dimethoxy-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)pyridine
• Synonyms: 2,3-Dimethoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)pyridine; 2,3-Dimethoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)pyridine

Database IDs

• MDL Number: MFCD18374096
• PubChem SID: 162059266
• PubChem CID: 50989275

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.6644995
• LogD (pH = 7.4): 3.6645
• Log P: 3.6645
• Molar Refractivity: 72.7698 cm^3
• Polarizability: 29.364326 Å^3
• Polar Surface Area: 49.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C14H19BF3NO4

DETAILS

Sigma Aldrich - ADE000163

Other Notes
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