N-[5-fluoro-2-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide

• ChemBase ID: 99384
• Molecular Formular: C14H19BFNO3
• Molecular Mass: 279.1149632
• Monoisotopic Mass: 279.14420209
• SMILES: N(c1c(ccc(c1)F)B1OC(C(O1)(C)C)(C)C)C(=O)C
• Canonical SMILES: CC(=O)Nc1cc(F)ccc1B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C14H19BFNO3/c1-9(18)17-12-8-10(16)6-7-11(12)15-19-13(2,3)14(4,5)20-15/h6-8H,1-5H3,(H,17,18)
• InChIKey: PRDXPRJIXNWRSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1150271-67-2
• PubChem SID: 162085652
• PubChem CID: 46739379

CALCULATED PROPERTIES

• Acid pKa: 12.893528
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3654
• LogD (pH = 7.4): 3.3653986
• Log P: 3.3654
• Molar Refractivity: 70.7925 cm^3
• Polarizability: 28.561306 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Store under Nitrogen

Product Information

• Purity: 95+%