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

C10H9BF2O6 — CID 163775569

IUPAC7-(2,2-difluoroethoxy)-2-hydroxy-3H-1,4,2-benzodioxaborinine-8-carboxylic acid
SMILESO=C(O)c1c(OCC(F)F)ccc2c1OB(O)CO2
InChIInChI=1S/C10H9BF2O6/c12-7(13)3-17-5-1-2-6-9(8(5)10(14)15)19-11(16)4-18-6/h1-2,7,16H,3-4H2,(H,14,15)
InChIKeyMKCYIUQRJQEQJD-UHFFFAOYSA-N
MW273.98 g/mol
LogP0.82
Rot. Bonds4

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

7-(2,2-difluoroethoxy)-2-hydroxy-3H-1,4,2-benzodioxaborinine-8-carboxylic acid (PubChem CID 163775569) has the molecular formula C10H9BF2O6 and a molecular weight of 273.98 g/mol. Its IUPAC name is 7-(2,2-difluoroethoxy)-2-hydroxy-3H-1,4,2-benzodioxaborinine-8-carboxylic acid.

Molecular Properties

Compound Name7-(2,2-difluoroethoxy)-2-hydroxy-3H-1,4,2-benzodioxaborinine-8-carboxylic acid
PubChem CID163775569
Molecular FormulaC10H9BF2O6
Molecular Weight273.98 g/mol
Exact Mass274.05
IUPAC Name7-(2,2-difluoroethoxy)-2-hydroxy-3H-1,4,2-benzodioxaborinine-8-carboxylic acid
SMILESO=C(O)c1c(OCC(F)F)ccc2c1OB(O)CO2
InChIInChI=1S/C10H9BF2O6/c12-7(13)3-17-5-1-2-6-9(8(5)10(14)15)19-11(16)4-18-6/h1-2,7,16H,3-4H2,(H,14,15)
InChIKeyMKCYIUQRJQEQJD-UHFFFAOYSA-N
XLogP0.82
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.98
LogP ≤ 50.82
H-Bond Donors ≤ 52
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 7-(2,2-difluoroethoxy)-2-hydroxy-3H-1,4,2-benzodioxaborinine-8-carboxylic acid?
The IUPAC name of 7-(2,2-difluoroethoxy)-2-hydroxy-3H-1,4,2-benzodioxaborinine-8-carboxylic acid (CID 163775569) is 7-(2,2-difluoroethoxy)-2-hydroxy-3H-1,4,2-benzodioxaborinine-8-carboxylic acid.
What is the SMILES notation for 7-(2,2-difluoroethoxy)-2-hydroxy-3H-1,4,2-benzodioxaborinine-8-carboxylic acid?
The canonical SMILES for 7-(2,2-difluoroethoxy)-2-hydroxy-3H-1,4,2-benzodioxaborinine-8-carboxylic acid is O=C(O)c1c(OCC(F)F)ccc2c1OB(O)CO2.
What is the InChIKey of 7-(2,2-difluoroethoxy)-2-hydroxy-3H-1,4,2-benzodioxaborinine-8-carboxylic acid?
The InChIKey is MKCYIUQRJQEQJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BF2O6/c12-7(13)3-17-5-1-2-6-9(8(5)10(14)15)19-11(16)4-18-6/h1-2,7,16H,3-4H2,(H,14,15).
What are the key properties of 7-(2,2-difluoroethoxy)-2-hydroxy-3H-1,4,2-benzodioxaborinine-8-carboxylic acid?
7-(2,2-difluoroethoxy)-2-hydroxy-3H-1,4,2-benzodioxaborinine-8-carboxylic acid has a molecular weight of 273.98 g/mol, XLogP of 0.82, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2,2-difluoroethoxy)-2-hydroxy-3H-1,4,2-benzodioxaborinine-8-carboxylic acid is sourced from PubChem (CID 163775569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).