5,6-difluoro-1-hydroxy-3H-2,1-benzoxaborole

C7H5BF2O2 — CID 11845752

IUPAC5,6-difluoro-1-hydroxy-3H-2,1-benzoxaborole
SMILESOB1OCc2cc(F)c(F)cc21
InChIInChI=1S/C7H5BF2O2/c9-6-1-4-3-12-8(11)5(4)2-7(6)10/h1-2,11H,3H2
InChIKeyORKULFFYLCPBRO-UHFFFAOYSA-N
MW169.92 g/mol
LogP0.18
Rot. Bonds

About 5,6-difluoro-1-hydroxy-3H-2,1-benzoxaborole

5,6-difluoro-1-hydroxy-3H-2,1-benzoxaborole (PubChem CID 11845752) has the molecular formula C7H5BF2O2 and a molecular weight of 169.92 g/mol. Its IUPAC name is 5,6-difluoro-1-hydroxy-3H-2,1-benzoxaborole.

Molecular Properties

Compound Name5,6-difluoro-1-hydroxy-3H-2,1-benzoxaborole
PubChem CID11845752
Molecular FormulaC7H5BF2O2
Molecular Weight169.92 g/mol
Exact Mass170.04
IUPAC Name5,6-difluoro-1-hydroxy-3H-2,1-benzoxaborole
SMILESOB1OCc2cc(F)c(F)cc21
InChIInChI=1S/C7H5BF2O2/c9-6-1-4-3-12-8(11)5(4)2-7(6)10/h1-2,11H,3H2
InChIKeyORKULFFYLCPBRO-UHFFFAOYSA-N
XLogP0.18
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.92
LogP ≤ 50.18
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 5,6-difluoro-1-hydroxy-3H-2,1-benzoxaborole?
The IUPAC name of 5,6-difluoro-1-hydroxy-3H-2,1-benzoxaborole (CID 11845752) is 5,6-difluoro-1-hydroxy-3H-2,1-benzoxaborole.
What is the SMILES notation for 5,6-difluoro-1-hydroxy-3H-2,1-benzoxaborole?
The canonical SMILES for 5,6-difluoro-1-hydroxy-3H-2,1-benzoxaborole is OB1OCc2cc(F)c(F)cc21.
What is the InChIKey of 5,6-difluoro-1-hydroxy-3H-2,1-benzoxaborole?
The InChIKey is ORKULFFYLCPBRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5BF2O2/c9-6-1-4-3-12-8(11)5(4)2-7(6)10/h1-2,11H,3H2.
What are the key properties of 5,6-difluoro-1-hydroxy-3H-2,1-benzoxaborole?
5,6-difluoro-1-hydroxy-3H-2,1-benzoxaborole has a molecular weight of 169.92 g/mol, XLogP of 0.18, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-difluoro-1-hydroxy-3H-2,1-benzoxaborole is sourced from PubChem (CID 11845752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).