[2-hydroxy-3-(trifluoromethoxy)phenoxy]boronic acid

C7H6BF3O5 — CID 172837844

IUPAC[2-hydroxy-3-(trifluoromethoxy)phenoxy]boronic acid
SMILESOB(O)Oc1cccc(OC(F)(F)F)c1O
InChIInChI=1S/C7H6BF3O5/c9-7(10,11)15-4-2-1-3-5(6(4)12)16-8(13)14/h1-3,12-14H
InChIKeyWJYCUUCNLYFPEW-UHFFFAOYSA-N
MW237.93 g/mol
LogP0.64
Rot. Bonds3

About [2-hydroxy-3-(trifluoromethoxy)phenoxy]boronic acid

[2-hydroxy-3-(trifluoromethoxy)phenoxy]boronic acid (PubChem CID 172837844) has the molecular formula C7H6BF3O5 and a molecular weight of 237.93 g/mol. Its IUPAC name is [2-hydroxy-3-(trifluoromethoxy)phenoxy]boronic acid.

Molecular Properties

Compound Name[2-hydroxy-3-(trifluoromethoxy)phenoxy]boronic acid
PubChem CID172837844
Molecular FormulaC7H6BF3O5
Molecular Weight237.93 g/mol
Exact Mass238.03
IUPAC Name[2-hydroxy-3-(trifluoromethoxy)phenoxy]boronic acid
SMILESOB(O)Oc1cccc(OC(F)(F)F)c1O
InChIInChI=1S/C7H6BF3O5/c9-7(10,11)15-4-2-1-3-5(6(4)12)16-8(13)14/h1-3,12-14H
InChIKeyWJYCUUCNLYFPEW-UHFFFAOYSA-N
XLogP0.64
TPSA79.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.93
LogP ≤ 50.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-hydroxy-3-(trifluoromethoxy)phenoxy]boronic acid?
The IUPAC name of [2-hydroxy-3-(trifluoromethoxy)phenoxy]boronic acid (CID 172837844) is [2-hydroxy-3-(trifluoromethoxy)phenoxy]boronic acid.
What is the SMILES notation for [2-hydroxy-3-(trifluoromethoxy)phenoxy]boronic acid?
The canonical SMILES for [2-hydroxy-3-(trifluoromethoxy)phenoxy]boronic acid is OB(O)Oc1cccc(OC(F)(F)F)c1O.
What is the InChIKey of [2-hydroxy-3-(trifluoromethoxy)phenoxy]boronic acid?
The InChIKey is WJYCUUCNLYFPEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6BF3O5/c9-7(10,11)15-4-2-1-3-5(6(4)12)16-8(13)14/h1-3,12-14H.
What are the key properties of [2-hydroxy-3-(trifluoromethoxy)phenoxy]boronic acid?
[2-hydroxy-3-(trifluoromethoxy)phenoxy]boronic acid has a molecular weight of 237.93 g/mol, XLogP of 0.64, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hydroxy-3-(trifluoromethoxy)phenoxy]boronic acid is sourced from PubChem (CID 172837844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).