chloro 2-fluoro-2-oxoacetate

C2ClFO3 — CID 141033995

IUPACchloro 2-fluoro-2-oxoacetate
SMILESO=C(F)C(=O)OCl
InChIInChI=1S/C2ClFO3/c3-7-2(6)1(4)5
InChIKeyJQMQEXSAOMMXDD-UHFFFAOYSA-N
MW126.47 g/mol
LogP0.18
Rot. Bonds1

About chloro 2-fluoro-2-oxoacetate

chloro 2-fluoro-2-oxoacetate (PubChem CID 141033995) has the molecular formula C2ClFO3 and a molecular weight of 126.47 g/mol. Its IUPAC name is chloro 2-fluoro-2-oxoacetate.

Molecular Properties

Compound Namechloro 2-fluoro-2-oxoacetate
PubChem CID141033995
Molecular FormulaC2ClFO3
Molecular Weight126.47 g/mol
Exact Mass125.95
IUPAC Namechloro 2-fluoro-2-oxoacetate
SMILESO=C(F)C(=O)OCl
InChIInChI=1S/C2ClFO3/c3-7-2(6)1(4)5
InChIKeyJQMQEXSAOMMXDD-UHFFFAOYSA-N
XLogP0.18
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.47
LogP ≤ 50.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of chloro 2-fluoro-2-oxoacetate?
The IUPAC name of chloro 2-fluoro-2-oxoacetate (CID 141033995) is chloro 2-fluoro-2-oxoacetate.
What is the SMILES notation for chloro 2-fluoro-2-oxoacetate?
The canonical SMILES for chloro 2-fluoro-2-oxoacetate is O=C(F)C(=O)OCl.
What is the InChIKey of chloro 2-fluoro-2-oxoacetate?
The InChIKey is JQMQEXSAOMMXDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C2ClFO3/c3-7-2(6)1(4)5.
What are the key properties of chloro 2-fluoro-2-oxoacetate?
chloro 2-fluoro-2-oxoacetate has a molecular weight of 126.47 g/mol, XLogP of 0.18, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for chloro 2-fluoro-2-oxoacetate is sourced from PubChem (CID 141033995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).