N,N-diethyl-2-fluoro-3-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide

• ChemBase ID: 291083
• Molecular Formular: C17H25BFNO3
• Molecular Mass: 321.1947032
• Monoisotopic Mass: 321.19115229
• SMILES: O=C(N(CC)CC)c1cccc(B2OC(C)(C)C(C)(C)O2)c1F
• Canonical SMILES: CCN(C(=O)c1cccc(c1F)B1OC(C(O1)(C)C)(C)C)CC
• InChI: InChI=1S/C17H25BFNO3/c1-7-20(8-2)15(21)12-10-9-11-13(14(12)19)18-22-16(3,4)17(5,6)23-18/h9-11H,7-8H2,1-6H3
• InChIKey: LLJFOTFAXLGGPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-diethyl-2-fluoro-3-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
• IUPAC Traditional name: N,N-diethyl-2-fluoro-3-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
• Synonyms: N,N-Diethyl-2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide

Database IDs

• CAS Number: 1150271-35-4
• PubChem SID: 180676614
• PubChem CID: 46739334

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.869
• LogD (pH = 7.4): 3.869
• Log P: 3.869
• Molar Refractivity: 84.2985 cm^3
• Polarizability: 33.867725 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%