[2-(trifluoromethoxy)phenyl]boronic acid

C7H6BF3O3 — CID 2777204

IUPAC[2-(trifluoromethoxy)phenyl]boronic acid
SMILESOB(O)c1ccccc1OC(F)(F)F
InChIInChI=1S/C7H6BF3O3/c9-7(10,11)14-6-4-2-1-3-5(6)8(12)13/h1-4,12-13H
InChIKeyAIJCNTOYZPKURP-UHFFFAOYSA-N
MW205.93 g/mol
LogP0.26
Rot. Bonds2

About [2-(trifluoromethoxy)phenyl]boronic acid

[2-(trifluoromethoxy)phenyl]boronic acid (PubChem CID 2777204) has the molecular formula C7H6BF3O3 and a molecular weight of 205.93 g/mol. Its IUPAC name is [2-(trifluoromethoxy)phenyl]boronic acid.

Molecular Properties

Compound Name[2-(trifluoromethoxy)phenyl]boronic acid
PubChem CID2777204
Molecular FormulaC7H6BF3O3
Molecular Weight205.93 g/mol
Exact Mass206.04
IUPAC Name[2-(trifluoromethoxy)phenyl]boronic acid
SMILESOB(O)c1ccccc1OC(F)(F)F
InChIInChI=1S/C7H6BF3O3/c9-7(10,11)14-6-4-2-1-3-5(6)8(12)13/h1-4,12-13H
InChIKeyAIJCNTOYZPKURP-UHFFFAOYSA-N
XLogP0.26
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.93
LogP ≤ 50.26
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

methane;[2-(trifluoromethoxy)phenyl]boronic acid
CID 158262052
[2-(1,1-difluoroethoxy)phenyl]boronic acid
CID 143235545
1-methyl-2-(trifluoromethoxy)benzene
CID 159717363
[3-(difluoromethyl)-2-(trifluoromethoxy)phenyl]boronic acid
CID 170998837
1-(trifluoromethoxy)-2-[2-(trifluoromethoxy)phenyl]benzene
CID 18785200
(2-ethoxyphenyl)boronic acid
CID 2734902
3,3-dimethyl-2-[2-(trifluoromethoxy)phenyl]butan-2-ol
CID 113302790
[2-hydroxy-3-(trifluoromethoxy)phenoxy]boronic acid
CID 172837844
1-methyl-4-[2-(trifluoromethoxy)phenyl]piperazine
CID 167238583
2-(trifluoromethoxy)benzenethiolate
CID 6933712
trimethyl-[2-(trifluoromethoxy)phenyl]silane
CID 84820201
1-[(2E)-penta-2,4-dien-2-yl]-2-(trifluoromethoxy)benzene
CID 137454109

Frequently Asked Questions

What is the IUPAC name of [2-(trifluoromethoxy)phenyl]boronic acid?
The IUPAC name of [2-(trifluoromethoxy)phenyl]boronic acid (CID 2777204) is [2-(trifluoromethoxy)phenyl]boronic acid.
What is the SMILES notation for [2-(trifluoromethoxy)phenyl]boronic acid?
The canonical SMILES for [2-(trifluoromethoxy)phenyl]boronic acid is OB(O)c1ccccc1OC(F)(F)F.
What is the InChIKey of [2-(trifluoromethoxy)phenyl]boronic acid?
The InChIKey is AIJCNTOYZPKURP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6BF3O3/c9-7(10,11)14-6-4-2-1-3-5(6)8(12)13/h1-4,12-13H.
What are the key properties of [2-(trifluoromethoxy)phenyl]boronic acid?
[2-(trifluoromethoxy)phenyl]boronic acid has a molecular weight of 205.93 g/mol, XLogP of 0.26, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(trifluoromethoxy)phenyl]boronic acid is sourced from PubChem (CID 2777204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).