5-fluoro-1-hydroxy-3H-2,1-benzoxaborole;[4-fluoro-2-(hydroxymethyl)phenyl]boronic acid

C14H14B2F2O5 — CID 159108959

IUPAC5-fluoro-1-hydroxy-3H-2,1-benzoxaborole;[4-fluoro-2-(hydroxymethyl)phenyl]boronic acid
SMILESOB1OCc2cc(F)ccc21.OCc1cc(F)ccc1B(O)O
InChIInChI=1S/C7H8BFO3.C7H6BFO2/c9-6-1-2-7(8(11)12)5(3-6)4-10;9-6-1-2-7-5(3-6)4-11-8(7)10/h1-3,10-12H,4H2;1-3,10H,4H2
InChIKeyKEFWUXONNJMGEA-UHFFFAOYSA-N
MW321.88 g/mol
LogP-0.96
Rot. Bonds2

About 5-fluoro-1-hydroxy-3H-2,1-benzoxaborole;[4-fluoro-2-(hydroxymethyl)phenyl]boronic acid

5-fluoro-1-hydroxy-3H-2,1-benzoxaborole;[4-fluoro-2-(hydroxymethyl)phenyl]boronic acid (PubChem CID 159108959) has the molecular formula C14H14B2F2O5 and a molecular weight of 321.88 g/mol. Its IUPAC name is 5-fluoro-1-hydroxy-3H-2,1-benzoxaborole;[4-fluoro-2-(hydroxymethyl)phenyl]boronic acid.

Molecular Properties

Compound Name5-fluoro-1-hydroxy-3H-2,1-benzoxaborole;[4-fluoro-2-(hydroxymethyl)phenyl]boronic acid
PubChem CID159108959
Molecular FormulaC14H14B2F2O5
Molecular Weight321.88 g/mol
Exact Mass322.10
IUPAC Name5-fluoro-1-hydroxy-3H-2,1-benzoxaborole;[4-fluoro-2-(hydroxymethyl)phenyl]boronic acid
SMILESOB1OCc2cc(F)ccc21.OCc1cc(F)ccc1B(O)O
InChIInChI=1S/C7H8BFO3.C7H6BFO2/c9-6-1-2-7(8(11)12)5(3-6)4-10;9-6-1-2-7-5(3-6)4-11-8(7)10/h1-3,10-12H,4H2;1-3,10H,4H2
InChIKeyKEFWUXONNJMGEA-UHFFFAOYSA-N
XLogP-0.96
TPSA90.15 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.88
LogP ≤ 5-0.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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-3H-2,1-benzoxaborole;[4-fluoro-2-(hydroxymethyl)phenyl]boronic acid?
The IUPAC name of 5-fluoro-1-hydroxy-3H-2,1-benzoxaborole;[4-fluoro-2-(hydroxymethyl)phenyl]boronic acid (CID 159108959) is 5-fluoro-1-hydroxy-3H-2,1-benzoxaborole;[4-fluoro-2-(hydroxymethyl)phenyl]boronic acid.
What is the SMILES notation for 5-fluoro-1-hydroxy-3H-2,1-benzoxaborole;[4-fluoro-2-(hydroxymethyl)phenyl]boronic acid?
The canonical SMILES for 5-fluoro-1-hydroxy-3H-2,1-benzoxaborole;[4-fluoro-2-(hydroxymethyl)phenyl]boronic acid is OB1OCc2cc(F)ccc21.OCc1cc(F)ccc1B(O)O.
What is the InChIKey of 5-fluoro-1-hydroxy-3H-2,1-benzoxaborole;[4-fluoro-2-(hydroxymethyl)phenyl]boronic acid?
The InChIKey is KEFWUXONNJMGEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8BFO3.C7H6BFO2/c9-6-1-2-7(8(11)12)5(3-6)4-10;9-6-1-2-7-5(3-6)4-11-8(7)10/h1-3,10-12H,4H2;1-3,10H,4H2.
What are the key properties of 5-fluoro-1-hydroxy-3H-2,1-benzoxaborole;[4-fluoro-2-(hydroxymethyl)phenyl]boronic acid?
5-fluoro-1-hydroxy-3H-2,1-benzoxaborole;[4-fluoro-2-(hydroxymethyl)phenyl]boronic acid has a molecular weight of 321.88 g/mol, XLogP of -0.96, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-1-hydroxy-3H-2,1-benzoxaborole;[4-fluoro-2-(hydroxymethyl)phenyl]boronic acid is sourced from PubChem (CID 159108959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).