difluorooxyboranyl 2-oxoacetate

C2HBF2O5 — CID 123871814

IUPACdifluorooxyboranyl 2-oxoacetate
SMILESO=CC(=O)OB(OF)OF
InChIInChI=1S/C2HBF2O5/c4-9-3(10-5)8-2(7)1-6/h1H
InChIKeyQVVKMJVUUBBNQL-UHFFFAOYSA-N
MW153.83 g/mol
LogP-0.48
Rot. Bonds4

About difluorooxyboranyl 2-oxoacetate

difluorooxyboranyl 2-oxoacetate (PubChem CID 123871814) has the molecular formula C2HBF2O5 and a molecular weight of 153.83 g/mol. Its IUPAC name is difluorooxyboranyl 2-oxoacetate.

Molecular Properties

Compound Namedifluorooxyboranyl 2-oxoacetate
PubChem CID123871814
Molecular FormulaC2HBF2O5
Molecular Weight153.83 g/mol
Exact Mass153.99
IUPAC Namedifluorooxyboranyl 2-oxoacetate
SMILESO=CC(=O)OB(OF)OF
InChIInChI=1S/C2HBF2O5/c4-9-3(10-5)8-2(7)1-6/h1H
InChIKeyQVVKMJVUUBBNQL-UHFFFAOYSA-N
XLogP-0.48
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.83
LogP ≤ 5-0.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 difluorooxyboranyl 2-oxoacetate?
The IUPAC name of difluorooxyboranyl 2-oxoacetate (CID 123871814) is difluorooxyboranyl 2-oxoacetate.
What is the SMILES notation for difluorooxyboranyl 2-oxoacetate?
The canonical SMILES for difluorooxyboranyl 2-oxoacetate is O=CC(=O)OB(OF)OF.
What is the InChIKey of difluorooxyboranyl 2-oxoacetate?
The InChIKey is QVVKMJVUUBBNQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C2HBF2O5/c4-9-3(10-5)8-2(7)1-6/h1H.
What are the key properties of difluorooxyboranyl 2-oxoacetate?
difluorooxyboranyl 2-oxoacetate has a molecular weight of 153.83 g/mol, XLogP of -0.48, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for difluorooxyboranyl 2-oxoacetate is sourced from PubChem (CID 123871814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).