5-(4-fluorophenoxy)-1-hydroxy-3H-2,1-benzoxaborole

C13H10BFO3 — CID 44591599

IUPAC5-(4-fluorophenoxy)-1-hydroxy-3H-2,1-benzoxaborole
SMILESOB1OCc2cc(Oc3ccc(F)cc3)ccc21
InChIInChI=1S/C13H10BFO3/c15-10-1-3-11(4-2-10)18-12-5-6-13-9(7-12)8-17-14(13)16/h1-7,16H,8H2
InChIKeySIKNVGUOEOIBEX-UHFFFAOYSA-N
MW244.03 g/mol
LogP1.84
Rot. Bonds2

About 5-(4-fluorophenoxy)-1-hydroxy-3H-2,1-benzoxaborole

5-(4-fluorophenoxy)-1-hydroxy-3H-2,1-benzoxaborole (PubChem CID 44591599) has the molecular formula C13H10BFO3 and a molecular weight of 244.03 g/mol. Its IUPAC name is 5-(4-fluorophenoxy)-1-hydroxy-3H-2,1-benzoxaborole.

Molecular Properties

Compound Name5-(4-fluorophenoxy)-1-hydroxy-3H-2,1-benzoxaborole
PubChem CID44591599
Molecular FormulaC13H10BFO3
Molecular Weight244.03 g/mol
Exact Mass244.07
IUPAC Name5-(4-fluorophenoxy)-1-hydroxy-3H-2,1-benzoxaborole
SMILESOB1OCc2cc(Oc3ccc(F)cc3)ccc21
InChIInChI=1S/C13H10BFO3/c15-10-1-3-11(4-2-10)18-12-5-6-13-9(7-12)8-17-14(13)16/h1-7,16H,8H2
InChIKeySIKNVGUOEOIBEX-UHFFFAOYSA-N
XLogP1.84
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.03
LogP ≤ 51.84
H-Bond Donors ≤ 51
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 5-(4-fluorophenoxy)-1-hydroxy-3H-2,1-benzoxaborole?
The IUPAC name of 5-(4-fluorophenoxy)-1-hydroxy-3H-2,1-benzoxaborole (CID 44591599) is 5-(4-fluorophenoxy)-1-hydroxy-3H-2,1-benzoxaborole.
What is the SMILES notation for 5-(4-fluorophenoxy)-1-hydroxy-3H-2,1-benzoxaborole?
The canonical SMILES for 5-(4-fluorophenoxy)-1-hydroxy-3H-2,1-benzoxaborole is OB1OCc2cc(Oc3ccc(F)cc3)ccc21.
What is the InChIKey of 5-(4-fluorophenoxy)-1-hydroxy-3H-2,1-benzoxaborole?
The InChIKey is SIKNVGUOEOIBEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BFO3/c15-10-1-3-11(4-2-10)18-12-5-6-13-9(7-12)8-17-14(13)16/h1-7,16H,8H2.
What are the key properties of 5-(4-fluorophenoxy)-1-hydroxy-3H-2,1-benzoxaborole?
5-(4-fluorophenoxy)-1-hydroxy-3H-2,1-benzoxaborole has a molecular weight of 244.03 g/mol, XLogP of 1.84, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluorophenoxy)-1-hydroxy-3H-2,1-benzoxaborole is sourced from PubChem (CID 44591599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).