3-(tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine

• ChemBase ID: 44941
• Molecular Formular: C14H16BF3N2O2
• Molecular Mass: 312.0952496
• Monoisotopic Mass: 312.12569282
• SMILES: c1(cnc2c(c1)c(c[nH]2)B1OC(C(O1)(C)C)(C)C)C(F)(F)F
• Canonical SMILES: CC1(C)OB(OC1(C)C)c1c[nH]c2c1cc(cn2)C(F)(F)F
• InChI: InChI=1S/C14H16BF3N2O2/c1-12(2)13(3,4)22-15(21-12)10-7-20-11-9(10)5-8(6-19-11)14(16,17)18/h5-7H,1-4H3,(H,19,20)
• InChIKey: ZHMRWVDGJNATPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine
• IUPAC Traditional name: 3-(tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine
• Synonyms: 3-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine; 3-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine

Database IDs

• CAS Number: 1198094-97-1
• MDL Number: MFCD12922777
• PubChem SID: 162049704
• PubChem CID: 46737903

CALCULATED PROPERTIES

• Acid pKa: 12.20237
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.0021887
• LogD (pH = 7.4): 4.0025883
• Log P: 4.0026
• Molar Refractivity: 70.569 cm^3
• Polarizability: 28.720335 Å^3
• Polar Surface Area: 47.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Empirical Formula (Hill Notation): C14H16BF3N2O2

DETAILS

Sigma Aldrich - ADE001016

Other Notes
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