1-hydroxy-5-(trifluoromethyl)-3H-2,1-benzoxaborole

C8H6BF3O2 — CID 11846116

IUPAC1-hydroxy-5-(trifluoromethyl)-3H-2,1-benzoxaborole
SMILESOB1OCc2cc(C(F)(F)F)ccc21
InChIInChI=1S/C8H6BF3O2/c10-8(11,12)6-1-2-7-5(3-6)4-14-9(7)13/h1-3,13H,4H2
InChIKeyBHYLHIVBNMYEPX-UHFFFAOYSA-N
MW201.94 g/mol
LogP0.92
Rot. Bonds

About 1-hydroxy-5-(trifluoromethyl)-3H-2,1-benzoxaborole

1-hydroxy-5-(trifluoromethyl)-3H-2,1-benzoxaborole (PubChem CID 11846116) has the molecular formula C8H6BF3O2 and a molecular weight of 201.94 g/mol. Its IUPAC name is 1-hydroxy-5-(trifluoromethyl)-3H-2,1-benzoxaborole.

Molecular Properties

Compound Name1-hydroxy-5-(trifluoromethyl)-3H-2,1-benzoxaborole
PubChem CID11846116
Molecular FormulaC8H6BF3O2
Molecular Weight201.94 g/mol
Exact Mass202.04
IUPAC Name1-hydroxy-5-(trifluoromethyl)-3H-2,1-benzoxaborole
SMILESOB1OCc2cc(C(F)(F)F)ccc21
InChIInChI=1S/C8H6BF3O2/c10-8(11,12)6-1-2-7-5(3-6)4-14-9(7)13/h1-3,13H,4H2
InChIKeyBHYLHIVBNMYEPX-UHFFFAOYSA-N
XLogP0.92
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.94
LogP ≤ 50.92
H-Bond Donors ≤ 51
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 1-hydroxy-5-(trifluoromethyl)-3H-2,1-benzoxaborole?
The IUPAC name of 1-hydroxy-5-(trifluoromethyl)-3H-2,1-benzoxaborole (CID 11846116) is 1-hydroxy-5-(trifluoromethyl)-3H-2,1-benzoxaborole.
What is the SMILES notation for 1-hydroxy-5-(trifluoromethyl)-3H-2,1-benzoxaborole?
The canonical SMILES for 1-hydroxy-5-(trifluoromethyl)-3H-2,1-benzoxaborole is OB1OCc2cc(C(F)(F)F)ccc21.
What is the InChIKey of 1-hydroxy-5-(trifluoromethyl)-3H-2,1-benzoxaborole?
The InChIKey is BHYLHIVBNMYEPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BF3O2/c10-8(11,12)6-1-2-7-5(3-6)4-14-9(7)13/h1-3,13H,4H2.
What are the key properties of 1-hydroxy-5-(trifluoromethyl)-3H-2,1-benzoxaborole?
1-hydroxy-5-(trifluoromethyl)-3H-2,1-benzoxaborole has a molecular weight of 201.94 g/mol, XLogP of 0.92, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-5-(trifluoromethyl)-3H-2,1-benzoxaborole is sourced from PubChem (CID 11846116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).