2-Acetamido-4-(trifluoromethoxy)phenylboronic acid, pinacol ester

Product Information

Molecular Formula:
C15H19BF3NO4
Molecular Weight:
345.12
Description
2-Acetamido-4-(trifluoromethoxy)phenylboronic acid, pinacol ester It is a widely used small drug molecule, mainly used in the field of drug discovery and pharmacodynamics research. It contributes to the production of B-RAF inhibitors designed to combat melanoma.
Synonyms
2-Acetamido-4-(trifluoromethoxy)phenylboronic acid, pinacol ester; N-(2-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethoxy)phenyl)acetamide; N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethoxy)phenyl]acetamide; 2-Acetamido-4-(trifluoromethoxy)phenylboronic acid pinacol ester; 2-Acetamido-4-(trifluoromethoxy)phenylboronic acid,pinacol ester; 2-Acetamido-4-(trifluoromethoxy)phenylboronic acid, pinacol ester
IUPAC Name
N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethoxy)phenyl]acetamide
Canonical SMILES
B1(OC(C(O1)(C)C)(C)C)C2=C(C=C(C=C2)OC(F)(F)F)NC(=O)C
InChI
InChI=1S/C15H19BF3NO4/c1-9(21)20-12-8-10(22-15(17,18)19)6-7-11(12)16-23-13(2,3)14(4,5)24-16/h6-8H,1-5H3,(H,20,21)
InChI Key
OLWPFRXCCCYAMH-UHFFFAOYSA-N
Flash Point
Not applicable

Safety Information

Hazards
H302 - H317
Precautionary Statement
P280

Computed Properties

Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
7
Rotatable Bond Count
3
Exact Mass
345.1359227 g/mol
Monoisotopic Mass
345.1359227 g/mol
Topological Polar Surface Area
56.8Ų
Heavy Atom Count
24
Formal Charge
0
Complexity
468
Isotope Atom Count
0
Defined Atom Stereocenter Count
0
Undefined Atom Stereocenter Count
0
Defined Bond Stereocenter Count
0
Undefined Bond Stereocenter Count
0
Covalently-Bonded Unit Count
1
Compound Is Canonicalized
Yes
The molarity calculator equation

Mass (g) = Concentration (mol/L) × Volume (L) × Molecular Weight (g/mol)

The dilution calculator equation

Concentration (start) × Volume (start) = Concentration (final) × Volume (final)

This equation is commonly abbreviated as: C1V1 = C2V2

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