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

• ChemBase ID: 98517
• Molecular Formular: C15H19BF3NO3
• Molecular Mass: 329.1224696
• Monoisotopic Mass: 329.14100853
• SMILES: O1C(C(OB1c1ccc(cc1NC(=O)C)C(F)(F)F)(C)C)(C)C
• Canonical SMILES: CC(=O)Nc1cc(ccc1B1OC(C(O1)(C)C)(C)C)C(F)(F)F
• InChI: InChI=1S/C15H19BF3NO3/c1-9(21)20-12-8-10(15(17,18)19)6-7-11(12)16-22-13(2,3)14(4,5)23-16/h6-8H,1-5H3,(H,20,21)
• InChIKey: IASCEYYAMDKIPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)phenyl]acetamide
• IUPAC Traditional name: N-[2-(tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)phenyl]acetamide
• Synonyms: N-[2-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)phenyl]acetamide; 2-Acetamido-4-(trifluoromethyl)benzeneboronic acid, pinacol ester 98%; N-(2-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)phenyl)acetamide

Database IDs

• CAS Number: 1150271-57-0
• PubChem SID: 162105214
• PubChem CID: 45933677

CALCULATED PROPERTIES

• Acid pKa: 13.12462
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.1087
• LogD (pH = 7.4): 4.1086993
• Log P: 4.1087
• Molar Refractivity: 76.5498 cm^3
• Polarizability: 29.99506 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant/Keep Cold

Product Information

• Purity: 95+%