N-[2-fluoro-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide

• ChemBase ID: 96840
• Molecular Formular: C14H19BFNO3
• Molecular Mass: 279.1149632
• Monoisotopic Mass: 279.14420209
• SMILES: B1(c2cc(c(cc2)NC(=O)C)F)OC(C(O1)(C)C)(C)C
• Canonical SMILES: CC(=O)Nc1ccc(cc1F)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C14H19BFNO3/c1-9(18)17-12-7-6-10(8-11(12)16)15-19-13(2,3)14(4,5)20-15/h6-8H,1-5H3,(H,17,18)
• InChIKey: LCMXRFQDZUWQLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-fluoro-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide
• IUPAC Traditional name: N-[2-fluoro-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide
• Synonyms: N-[2-Fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide; 4-Acetamido-3-fluorobenzeneboronic acid, pinacol ester

Database IDs

• CAS Number: 269410-27-7
• MDL Number: MFCD09878424
• PubChem SID: 162083485
• PubChem CID: 21923952

CALCULATED PROPERTIES

• Acid pKa: 11.660131
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3653996
• LogD (pH = 7.4): 3.3653767
• Log P: 3.3654
• Molar Refractivity: 70.7925 cm^3
• Polarizability: 28.561176 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 118-120°C

Safety Information

• Storage Warning: Irritant/Keep Cold/Store under Argon