5-fluoro-1-hydroxy-3-methyl-3H-2,1-benzoxaborole

C8H8BFO2 — CID 11845748

IUPAC5-fluoro-1-hydroxy-3-methyl-3H-2,1-benzoxaborole
SMILESCC1OB(O)c2ccc(F)cc21
InChIInChI=1S/C8H8BFO2/c1-5-7-4-6(10)2-3-8(7)9(11)12-5/h2-5,11H,1H3
InChIKeyLWINTJPRLPNUPE-UHFFFAOYSA-N
MW165.96 g/mol
LogP0.60
Rot. Bonds

About 5-fluoro-1-hydroxy-3-methyl-3H-2,1-benzoxaborole

5-fluoro-1-hydroxy-3-methyl-3H-2,1-benzoxaborole (PubChem CID 11845748) has the molecular formula C8H8BFO2 and a molecular weight of 165.96 g/mol. Its IUPAC name is 5-fluoro-1-hydroxy-3-methyl-3H-2,1-benzoxaborole.

Molecular Properties

Compound Name5-fluoro-1-hydroxy-3-methyl-3H-2,1-benzoxaborole
PubChem CID11845748
Molecular FormulaC8H8BFO2
Molecular Weight165.96 g/mol
Exact Mass166.06
IUPAC Name5-fluoro-1-hydroxy-3-methyl-3H-2,1-benzoxaborole
SMILESCC1OB(O)c2ccc(F)cc21
InChIInChI=1S/C8H8BFO2/c1-5-7-4-6(10)2-3-8(7)9(11)12-5/h2-5,11H,1H3
InChIKeyLWINTJPRLPNUPE-UHFFFAOYSA-N
XLogP0.60
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.96
LogP ≤ 50.60
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-fluoro-1-hydroxy-3-methyl-3H-2,1-benzoxaborole?
The IUPAC name of 5-fluoro-1-hydroxy-3-methyl-3H-2,1-benzoxaborole (CID 11845748) is 5-fluoro-1-hydroxy-3-methyl-3H-2,1-benzoxaborole.
What is the SMILES notation for 5-fluoro-1-hydroxy-3-methyl-3H-2,1-benzoxaborole?
The canonical SMILES for 5-fluoro-1-hydroxy-3-methyl-3H-2,1-benzoxaborole is CC1OB(O)c2ccc(F)cc21.
What is the InChIKey of 5-fluoro-1-hydroxy-3-methyl-3H-2,1-benzoxaborole?
The InChIKey is LWINTJPRLPNUPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BFO2/c1-5-7-4-6(10)2-3-8(7)9(11)12-5/h2-5,11H,1H3.
What are the key properties of 5-fluoro-1-hydroxy-3-methyl-3H-2,1-benzoxaborole?
5-fluoro-1-hydroxy-3-methyl-3H-2,1-benzoxaborole has a molecular weight of 165.96 g/mol, XLogP of 0.60, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-1-hydroxy-3-methyl-3H-2,1-benzoxaborole is sourced from PubChem (CID 11845748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).