7-(2-fluoroethoxy)-2-hydroxy-3H-1,4,2-benzodioxaborinine-8-carboxylic acid

C10H10BFO6 — CID 174097155

IUPAC7-(2-fluoroethoxy)-2-hydroxy-3H-1,4,2-benzodioxaborinine-8-carboxylic acid
SMILESO=C(O)c1c(OCCF)ccc2c1OB(O)CO2
InChIInChI=1S/C10H10BFO6/c12-3-4-16-6-1-2-7-9(8(6)10(13)14)18-11(15)5-17-7/h1-2,15H,3-5H2,(H,13,14)
InChIKeyIMEXRVGZDSIQEN-UHFFFAOYSA-N
MW255.99 g/mol
LogP0.52
Rot. Bonds4

About 7-(2-fluoroethoxy)-2-hydroxy-3H-1,4,2-benzodioxaborinine-8-carboxylic acid

7-(2-fluoroethoxy)-2-hydroxy-3H-1,4,2-benzodioxaborinine-8-carboxylic acid (PubChem CID 174097155) has the molecular formula C10H10BFO6 and a molecular weight of 255.99 g/mol. Its IUPAC name is 7-(2-fluoroethoxy)-2-hydroxy-3H-1,4,2-benzodioxaborinine-8-carboxylic acid.

Molecular Properties

Compound Name7-(2-fluoroethoxy)-2-hydroxy-3H-1,4,2-benzodioxaborinine-8-carboxylic acid
PubChem CID174097155
Molecular FormulaC10H10BFO6
Molecular Weight255.99 g/mol
Exact Mass256.06
IUPAC Name7-(2-fluoroethoxy)-2-hydroxy-3H-1,4,2-benzodioxaborinine-8-carboxylic acid
SMILESO=C(O)c1c(OCCF)ccc2c1OB(O)CO2
InChIInChI=1S/C10H10BFO6/c12-3-4-16-6-1-2-7-9(8(6)10(13)14)18-11(15)5-17-7/h1-2,15H,3-5H2,(H,13,14)
InChIKeyIMEXRVGZDSIQEN-UHFFFAOYSA-N
XLogP0.52
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.99
LogP ≤ 50.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 7-(2-fluoroethoxy)-2-hydroxy-3H-1,4,2-benzodioxaborinine-8-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-(2-fluoroethoxy)-2-hydroxy-3H-1,4,2-benzodioxaborinine-8-carboxylic acid?
The IUPAC name of 7-(2-fluoroethoxy)-2-hydroxy-3H-1,4,2-benzodioxaborinine-8-carboxylic acid (CID 174097155) is 7-(2-fluoroethoxy)-2-hydroxy-3H-1,4,2-benzodioxaborinine-8-carboxylic acid.
What is the SMILES notation for 7-(2-fluoroethoxy)-2-hydroxy-3H-1,4,2-benzodioxaborinine-8-carboxylic acid?
The canonical SMILES for 7-(2-fluoroethoxy)-2-hydroxy-3H-1,4,2-benzodioxaborinine-8-carboxylic acid is O=C(O)c1c(OCCF)ccc2c1OB(O)CO2.
What is the InChIKey of 7-(2-fluoroethoxy)-2-hydroxy-3H-1,4,2-benzodioxaborinine-8-carboxylic acid?
The InChIKey is IMEXRVGZDSIQEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BFO6/c12-3-4-16-6-1-2-7-9(8(6)10(13)14)18-11(15)5-17-7/h1-2,15H,3-5H2,(H,13,14).
What are the key properties of 7-(2-fluoroethoxy)-2-hydroxy-3H-1,4,2-benzodioxaborinine-8-carboxylic acid?
7-(2-fluoroethoxy)-2-hydroxy-3H-1,4,2-benzodioxaborinine-8-carboxylic acid has a molecular weight of 255.99 g/mol, XLogP of 0.52, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-fluoroethoxy)-2-hydroxy-3H-1,4,2-benzodioxaborinine-8-carboxylic acid is sourced from PubChem (CID 174097155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).