methylperoxy-[2-(trifluoromethyl)phenyl]borinic acid

C8H8BF3O3 — CID 87615043

IUPACmethylperoxy-[2-(trifluoromethyl)phenyl]borinic acid
SMILESCOOB(O)c1ccccc1C(F)(F)F
InChIInChI=1S/C8H8BF3O3/c1-14-15-9(13)7-5-3-2-4-6(7)8(10,11)12/h2-5,13H,1H3
InChIKeyFRFFMEPSLDZKDV-UHFFFAOYSA-N
MW219.96 g/mol
LogP0.97
Rot. Bonds3

About methylperoxy-[2-(trifluoromethyl)phenyl]borinic acid

methylperoxy-[2-(trifluoromethyl)phenyl]borinic acid (PubChem CID 87615043) has the molecular formula C8H8BF3O3 and a molecular weight of 219.96 g/mol. Its IUPAC name is methylperoxy-[2-(trifluoromethyl)phenyl]borinic acid.

Molecular Properties

Compound Namemethylperoxy-[2-(trifluoromethyl)phenyl]borinic acid
PubChem CID87615043
Molecular FormulaC8H8BF3O3
Molecular Weight219.96 g/mol
Exact Mass220.05
IUPAC Namemethylperoxy-[2-(trifluoromethyl)phenyl]borinic acid
SMILESCOOB(O)c1ccccc1C(F)(F)F
InChIInChI=1S/C8H8BF3O3/c1-14-15-9(13)7-5-3-2-4-6(7)8(10,11)12/h2-5,13H,1H3
InChIKeyFRFFMEPSLDZKDV-UHFFFAOYSA-N
XLogP0.97
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.96
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methylperoxy-[2-(trifluoromethyl)phenyl]borinic acid?
The IUPAC name of methylperoxy-[2-(trifluoromethyl)phenyl]borinic acid (CID 87615043) is methylperoxy-[2-(trifluoromethyl)phenyl]borinic acid.
What is the SMILES notation for methylperoxy-[2-(trifluoromethyl)phenyl]borinic acid?
The canonical SMILES for methylperoxy-[2-(trifluoromethyl)phenyl]borinic acid is COOB(O)c1ccccc1C(F)(F)F.
What is the InChIKey of methylperoxy-[2-(trifluoromethyl)phenyl]borinic acid?
The InChIKey is FRFFMEPSLDZKDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BF3O3/c1-14-15-9(13)7-5-3-2-4-6(7)8(10,11)12/h2-5,13H,1H3.
What are the key properties of methylperoxy-[2-(trifluoromethyl)phenyl]borinic acid?
methylperoxy-[2-(trifluoromethyl)phenyl]borinic acid has a molecular weight of 219.96 g/mol, XLogP of 0.97, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methylperoxy-[2-(trifluoromethyl)phenyl]borinic acid is sourced from PubChem (CID 87615043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).