[2,6-bis(trideuteriomethyl)phenyl]boronic acid

C8H11BO2 — CID 155705944

IUPAC[2,6-bis(trideuteriomethyl)phenyl]boronic acid
SMILES[2H]C([2H])([2H])c1cccc(C([2H])([2H])[2H])c1B(O)O
InChIInChI=1S/C8H11BO2/c1-6-4-3-5-7(2)8(6)9(10)11/h3-5,10-11H,1-2H3/i1D3,2D3
InChIKeyZXDTWWZIHJEZOG-WFGJKAKNSA-N
MW156.02 g/mol
LogP-0.02
Rot. Bonds3

About [2,6-bis(trideuteriomethyl)phenyl]boronic acid

[2,6-bis(trideuteriomethyl)phenyl]boronic acid (PubChem CID 155705944) has the molecular formula C8H11BO2 and a molecular weight of 156.02 g/mol. Its IUPAC name is [2,6-bis(trideuteriomethyl)phenyl]boronic acid.

Molecular Properties

Compound Name[2,6-bis(trideuteriomethyl)phenyl]boronic acid
PubChem CID155705944
Molecular FormulaC8H11BO2
Molecular Weight156.02 g/mol
Exact Mass156.12
IUPAC Name[2,6-bis(trideuteriomethyl)phenyl]boronic acid
SMILES[2H]C([2H])([2H])c1cccc(C([2H])([2H])[2H])c1B(O)O
InChIInChI=1S/C8H11BO2/c1-6-4-3-5-7(2)8(6)9(10)11/h3-5,10-11H,1-2H3/i1D3,2D3
InChIKeyZXDTWWZIHJEZOG-WFGJKAKNSA-N
XLogP-0.02
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.02
LogP ≤ 5-0.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 [2,6-bis(trideuteriomethyl)phenyl]boronic acid?
The IUPAC name of [2,6-bis(trideuteriomethyl)phenyl]boronic acid (CID 155705944) is [2,6-bis(trideuteriomethyl)phenyl]boronic acid.
What is the SMILES notation for [2,6-bis(trideuteriomethyl)phenyl]boronic acid?
The canonical SMILES for [2,6-bis(trideuteriomethyl)phenyl]boronic acid is [2H]C([2H])([2H])c1cccc(C([2H])([2H])[2H])c1B(O)O.
What is the InChIKey of [2,6-bis(trideuteriomethyl)phenyl]boronic acid?
The InChIKey is ZXDTWWZIHJEZOG-WFGJKAKNSA-N. The full InChI is InChI=1S/C8H11BO2/c1-6-4-3-5-7(2)8(6)9(10)11/h3-5,10-11H,1-2H3/i1D3,2D3.
What are the key properties of [2,6-bis(trideuteriomethyl)phenyl]boronic acid?
[2,6-bis(trideuteriomethyl)phenyl]boronic acid has a molecular weight of 156.02 g/mol, XLogP of -0.02, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2,6-bis(trideuteriomethyl)phenyl]boronic acid is sourced from PubChem (CID 155705944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).