difluoroboranyl 2-oxoacetate

C2HBF2O3 — CID 170546863

IUPACdifluoroboranyl 2-oxoacetate
SMILESO=CC(=O)OB(F)F
InChIInChI=1S/C2HBF2O3/c4-3(5)8-2(7)1-6/h1H
InChIKeyCXLIMGBSQILIOR-UHFFFAOYSA-N
MW121.83 g/mol
LogP-0.35
Rot. Bonds2

About difluoroboranyl 2-oxoacetate

difluoroboranyl 2-oxoacetate (PubChem CID 170546863) has the molecular formula C2HBF2O3 and a molecular weight of 121.83 g/mol. Its IUPAC name is difluoroboranyl 2-oxoacetate.

Molecular Properties

Compound Namedifluoroboranyl 2-oxoacetate
PubChem CID170546863
Molecular FormulaC2HBF2O3
Molecular Weight121.83 g/mol
Exact Mass122.00
IUPAC Namedifluoroboranyl 2-oxoacetate
SMILESO=CC(=O)OB(F)F
InChIInChI=1S/C2HBF2O3/c4-3(5)8-2(7)1-6/h1H
InChIKeyCXLIMGBSQILIOR-UHFFFAOYSA-N
XLogP-0.35
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500121.83
LogP ≤ 5-0.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of difluoroboranyl 2-oxoacetate?
The IUPAC name of difluoroboranyl 2-oxoacetate (CID 170546863) is difluoroboranyl 2-oxoacetate.
What is the SMILES notation for difluoroboranyl 2-oxoacetate?
The canonical SMILES for difluoroboranyl 2-oxoacetate is O=CC(=O)OB(F)F.
What is the InChIKey of difluoroboranyl 2-oxoacetate?
The InChIKey is CXLIMGBSQILIOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C2HBF2O3/c4-3(5)8-2(7)1-6/h1H.
What are the key properties of difluoroboranyl 2-oxoacetate?
difluoroboranyl 2-oxoacetate has a molecular weight of 121.83 g/mol, XLogP of -0.35, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for difluoroboranyl 2-oxoacetate is sourced from PubChem (CID 170546863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).