[3,5-bis(trichloromethyl)phenoxy]boronic acid

C8H5BCl6O3 — CID 161019606

IUPAC[3,5-bis(trichloromethyl)phenoxy]boronic acid
SMILESOB(O)Oc1cc(C(Cl)(Cl)Cl)cc(C(Cl)(Cl)Cl)c1
InChIInChI=1S/C8H5BCl6O3/c10-7(11,12)4-1-5(8(13,14)15)3-6(2-4)18-9(16)17/h1-3,16-17H
InChIKeyAMWFOUDZYBLKPJ-UHFFFAOYSA-N
MW372.66 g/mol
LogP3.69
Rot. Bonds2

About [3,5-bis(trichloromethyl)phenoxy]boronic acid

[3,5-bis(trichloromethyl)phenoxy]boronic acid (PubChem CID 161019606) has the molecular formula C8H5BCl6O3 and a molecular weight of 372.66 g/mol. Its IUPAC name is [3,5-bis(trichloromethyl)phenoxy]boronic acid.

Molecular Properties

Compound Name[3,5-bis(trichloromethyl)phenoxy]boronic acid
PubChem CID161019606
Molecular FormulaC8H5BCl6O3
Molecular Weight372.66 g/mol
Exact Mass369.85
IUPAC Name[3,5-bis(trichloromethyl)phenoxy]boronic acid
SMILESOB(O)Oc1cc(C(Cl)(Cl)Cl)cc(C(Cl)(Cl)Cl)c1
InChIInChI=1S/C8H5BCl6O3/c10-7(11,12)4-1-5(8(13,14)15)3-6(2-4)18-9(16)17/h1-3,16-17H
InChIKeyAMWFOUDZYBLKPJ-UHFFFAOYSA-N
XLogP3.69
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.66
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3,5-bis(trichloromethyl)phenoxy]boronic acid?
The IUPAC name of [3,5-bis(trichloromethyl)phenoxy]boronic acid (CID 161019606) is [3,5-bis(trichloromethyl)phenoxy]boronic acid.
What is the SMILES notation for [3,5-bis(trichloromethyl)phenoxy]boronic acid?
The canonical SMILES for [3,5-bis(trichloromethyl)phenoxy]boronic acid is OB(O)Oc1cc(C(Cl)(Cl)Cl)cc(C(Cl)(Cl)Cl)c1.
What is the InChIKey of [3,5-bis(trichloromethyl)phenoxy]boronic acid?
The InChIKey is AMWFOUDZYBLKPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BCl6O3/c10-7(11,12)4-1-5(8(13,14)15)3-6(2-4)18-9(16)17/h1-3,16-17H.
What are the key properties of [3,5-bis(trichloromethyl)phenoxy]boronic acid?
[3,5-bis(trichloromethyl)phenoxy]boronic acid has a molecular weight of 372.66 g/mol, XLogP of 3.69, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis(trichloromethyl)phenoxy]boronic acid is sourced from PubChem (CID 161019606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).