1-hydroxy-7-(trifluoromethyl)-3H-2,1-benzoxaborol-6-ol

C8H6BF3O3 — CID 90460836

IUPAC1-hydroxy-7-(trifluoromethyl)-3H-2,1-benzoxaborol-6-ol
SMILESOB1OCc2ccc(O)c(C(F)(F)F)c21
InChIInChI=1S/C8H6BF3O3/c10-8(11,12)6-5(13)2-1-4-3-15-9(14)7(4)6/h1-2,13-14H,3H2
InChIKeyOMLFKGXLGFBUAJ-UHFFFAOYSA-N
MW217.94 g/mol
LogP0.63
Rot. Bonds

About 1-hydroxy-7-(trifluoromethyl)-3H-2,1-benzoxaborol-6-ol

1-hydroxy-7-(trifluoromethyl)-3H-2,1-benzoxaborol-6-ol (PubChem CID 90460836) has the molecular formula C8H6BF3O3 and a molecular weight of 217.94 g/mol. Its IUPAC name is 1-hydroxy-7-(trifluoromethyl)-3H-2,1-benzoxaborol-6-ol.

Molecular Properties

Compound Name1-hydroxy-7-(trifluoromethyl)-3H-2,1-benzoxaborol-6-ol
PubChem CID90460836
Molecular FormulaC8H6BF3O3
Molecular Weight217.94 g/mol
Exact Mass218.04
IUPAC Name1-hydroxy-7-(trifluoromethyl)-3H-2,1-benzoxaborol-6-ol
SMILESOB1OCc2ccc(O)c(C(F)(F)F)c21
InChIInChI=1S/C8H6BF3O3/c10-8(11,12)6-5(13)2-1-4-3-15-9(14)7(4)6/h1-2,13-14H,3H2
InChIKeyOMLFKGXLGFBUAJ-UHFFFAOYSA-N
XLogP0.63
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.94
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-7-(trifluoromethyl)-3H-2,1-benzoxaborol-6-ol?
The IUPAC name of 1-hydroxy-7-(trifluoromethyl)-3H-2,1-benzoxaborol-6-ol (CID 90460836) is 1-hydroxy-7-(trifluoromethyl)-3H-2,1-benzoxaborol-6-ol.
What is the SMILES notation for 1-hydroxy-7-(trifluoromethyl)-3H-2,1-benzoxaborol-6-ol?
The canonical SMILES for 1-hydroxy-7-(trifluoromethyl)-3H-2,1-benzoxaborol-6-ol is OB1OCc2ccc(O)c(C(F)(F)F)c21.
What is the InChIKey of 1-hydroxy-7-(trifluoromethyl)-3H-2,1-benzoxaborol-6-ol?
The InChIKey is OMLFKGXLGFBUAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BF3O3/c10-8(11,12)6-5(13)2-1-4-3-15-9(14)7(4)6/h1-2,13-14H,3H2.
What are the key properties of 1-hydroxy-7-(trifluoromethyl)-3H-2,1-benzoxaborol-6-ol?
1-hydroxy-7-(trifluoromethyl)-3H-2,1-benzoxaborol-6-ol has a molecular weight of 217.94 g/mol, XLogP of 0.63, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-7-(trifluoromethyl)-3H-2,1-benzoxaborol-6-ol is sourced from PubChem (CID 90460836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).