[2,2-dimethyl-6-(trifluoromethyl)-3H-1-benzofuran-4-yl]boronic acid

C11H12BF3O3 — CID 54243682

IUPAC[2,2-dimethyl-6-(trifluoromethyl)-3H-1-benzofuran-4-yl]boronic acid
SMILESCC1(C)Cc2c(cc(C(F)(F)F)cc2B(O)O)O1
InChIInChI=1S/C11H12BF3O3/c1-10(2)5-7-8(12(16)17)3-6(11(13,14)15)4-9(7)18-10/h3-4,16-17H,5H2,1-2H3
InChIKeyQRTQWZOWMVKHRA-UHFFFAOYSA-N
MW260.02 g/mol
LogP1.10
Rot. Bonds1

About [2,2-dimethyl-6-(trifluoromethyl)-3H-1-benzofuran-4-yl]boronic acid

[2,2-dimethyl-6-(trifluoromethyl)-3H-1-benzofuran-4-yl]boronic acid (PubChem CID 54243682) has the molecular formula C11H12BF3O3 and a molecular weight of 260.02 g/mol. Its IUPAC name is [2,2-dimethyl-6-(trifluoromethyl)-3H-1-benzofuran-4-yl]boronic acid.

Molecular Properties

Compound Name[2,2-dimethyl-6-(trifluoromethyl)-3H-1-benzofuran-4-yl]boronic acid
PubChem CID54243682
Molecular FormulaC11H12BF3O3
Molecular Weight260.02 g/mol
Exact Mass260.08
IUPAC Name[2,2-dimethyl-6-(trifluoromethyl)-3H-1-benzofuran-4-yl]boronic acid
SMILESCC1(C)Cc2c(cc(C(F)(F)F)cc2B(O)O)O1
InChIInChI=1S/C11H12BF3O3/c1-10(2)5-7-8(12(16)17)3-6(11(13,14)15)4-9(7)18-10/h3-4,16-17H,5H2,1-2H3
InChIKeyQRTQWZOWMVKHRA-UHFFFAOYSA-N
XLogP1.10
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.02
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

(2E)-2-[2,2-dimethyl-7-(trifluoromethyl)-3H-chromen-4-ylidene]acetaldehyde
CID 87544242
6-fluoro-2,2-dimethyl-3H-1-benzofuran-4-carboxylic acid
CID 123948418
[2-amino-5-(trifluoromethyl)phenyl]boronic acid
CID 68785619
1-(2,2-dimethyl-3H-1-benzofuran-5-yl)-2,2,2-trifluoroethanone
CID 81429341
[(2E)-2-[2,2-dimethyl-7-(trifluoromethyl)-3H-chromen-4-ylidene]ethyl] acetate
CID 68703865
5-bromo-2,2,4-trimethyl-7-(trifluoromethyl)-3H-1,4-benzoxazine
CID 118325360
2,2-dimethyl-4-oxo-3,5-dihydro-1,5-benzoxazepine-8-carboxylic acid
CID 82231700
4-fluoro-2,2-dimethyl-3H-1-benzofuran-5-carboxylic acid
CID 117097205
[2-(dimethylamino)-5-(trifluoromethyl)phenyl]boronic acid
CID 91758868
2,2-dimethyl-6-[4-(trifluoromethyl)phenyl]-3H-pyran-4-one
CID 44820116
4-(3-hydroxy-2-methylpropoxy)-2,2-dimethyl-3H-1-benzofuran-6-carboxylic acid
CID 67482631
[2-fluoro-3-methylsulfanyl-5-(trifluoromethyl)phenyl]boronic acid
CID 164891219

Frequently Asked Questions

What is the IUPAC name of [2,2-dimethyl-6-(trifluoromethyl)-3H-1-benzofuran-4-yl]boronic acid?
The IUPAC name of [2,2-dimethyl-6-(trifluoromethyl)-3H-1-benzofuran-4-yl]boronic acid (CID 54243682) is [2,2-dimethyl-6-(trifluoromethyl)-3H-1-benzofuran-4-yl]boronic acid.
What is the SMILES notation for [2,2-dimethyl-6-(trifluoromethyl)-3H-1-benzofuran-4-yl]boronic acid?
The canonical SMILES for [2,2-dimethyl-6-(trifluoromethyl)-3H-1-benzofuran-4-yl]boronic acid is CC1(C)Cc2c(cc(C(F)(F)F)cc2B(O)O)O1.
What is the InChIKey of [2,2-dimethyl-6-(trifluoromethyl)-3H-1-benzofuran-4-yl]boronic acid?
The InChIKey is QRTQWZOWMVKHRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BF3O3/c1-10(2)5-7-8(12(16)17)3-6(11(13,14)15)4-9(7)18-10/h3-4,16-17H,5H2,1-2H3.
What are the key properties of [2,2-dimethyl-6-(trifluoromethyl)-3H-1-benzofuran-4-yl]boronic acid?
[2,2-dimethyl-6-(trifluoromethyl)-3H-1-benzofuran-4-yl]boronic acid has a molecular weight of 260.02 g/mol, XLogP of 1.10, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2-dimethyl-6-(trifluoromethyl)-3H-1-benzofuran-4-yl]boronic acid is sourced from PubChem (CID 54243682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).