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

C7H6BFO2 — CID 11499245

💊View drug profile → tavaborole
IUPAC5-fluoro-1-hydroxy-3H-2,1-benzoxaborole
SMILESOB1OCc2cc(F)ccc21
InChIInChI=1S/C7H6BFO2/c9-6-1-2-7-5(3-6)4-11-8(7)10/h1-3,10H,4H2
InChIKeyLFQDNHWZDQTITF-UHFFFAOYSA-N
MW151.93 g/mol
LogP0.04
Rot. Bonds

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

5-fluoro-1-hydroxy-3H-2,1-benzoxaborole (PubChem CID 11499245) has the molecular formula C7H6BFO2 and a molecular weight of 151.93 g/mol. Its IUPAC name is 5-fluoro-1-hydroxy-3H-2,1-benzoxaborole.

Molecular Properties

Compound Name5-fluoro-1-hydroxy-3H-2,1-benzoxaborole
PubChem CID11499245
Molecular FormulaC7H6BFO2
Molecular Weight151.93 g/mol
Exact Mass152.04
IUPAC Name5-fluoro-1-hydroxy-3H-2,1-benzoxaborole
SMILESOB1OCc2cc(F)ccc21
InChIInChI=1S/C7H6BFO2/c9-6-1-2-7-5(3-6)4-11-8(7)10/h1-3,10H,4H2
InChIKeyLFQDNHWZDQTITF-UHFFFAOYSA-N
XLogP0.04
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.93
LogP ≤ 50.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

1-Hydroxy-2,1-benzoxaborole
CID 403788
2-Fluorobenzylic alcohol
CID 67969
3-Fluorobenzylic alcohol
CID 68008
4-Fluorobenzylic alcohol
CID 68022
2-(Hydroxymethyl)phenylboronic Acid
CID 4374262
5-fluoro-3-methylbenzo[c][1,2]oxaborol-1(3H)-ol
CID 11845748
5-Methyl-1,3-dihydro-2,1-benzoxaborol-1-ol
CID 11845749
5,6-Difluoro-1,3-dihydro-2,1-benzoxaborol-1-ol
CID 11845752
4-Fluoro-1,3-dihydro-2,1-benzoxaborol-1-ol
CID 11845753
6-Fluorobenzo[c][1,2]oxaborol-1(3H)-ol
CID 11846119
[3-(Hydroxymethyl)phenyl]boronic acid
CID 2734662
3-Phenylbenzo[C][1,2]oxaborol-1(3H)-OL
CID 23642211

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-1-hydroxy-3H-2,1-benzoxaborole?
The IUPAC name of 5-fluoro-1-hydroxy-3H-2,1-benzoxaborole (CID 11499245) is 5-fluoro-1-hydroxy-3H-2,1-benzoxaborole.
What is the SMILES notation for 5-fluoro-1-hydroxy-3H-2,1-benzoxaborole?
The canonical SMILES for 5-fluoro-1-hydroxy-3H-2,1-benzoxaborole is OB1OCc2cc(F)ccc21.
What is the InChIKey of 5-fluoro-1-hydroxy-3H-2,1-benzoxaborole?
The InChIKey is LFQDNHWZDQTITF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6BFO2/c9-6-1-2-7-5(3-6)4-11-8(7)10/h1-3,10H,4H2.
What are the key properties of 5-fluoro-1-hydroxy-3H-2,1-benzoxaborole?
5-fluoro-1-hydroxy-3H-2,1-benzoxaborole has a molecular weight of 151.93 g/mol, XLogP of 0.04, 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-3H-2,1-benzoxaborole is sourced from PubChem (CID 11499245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).