ethyl 4-chloro-2,2-difluoro-4-oxobutanoate

C6H7ClF2O3 — CID 139536341

IUPACethyl 4-chloro-2,2-difluoro-4-oxobutanoate
SMILESCCOC(=O)C(F)(F)CC(=O)Cl
InChIInChI=1S/C6H7ClF2O3/c1-2-12-5(11)6(8,9)3-4(7)10/h2-3H2,1H3
InChIKeyMSHMJLRJECFTCT-UHFFFAOYSA-N
MW200.57 g/mol
LogP1.34
Rot. Bonds4

About ethyl 4-chloro-2,2-difluoro-4-oxobutanoate

ethyl 4-chloro-2,2-difluoro-4-oxobutanoate (PubChem CID 139536341) has the molecular formula C6H7ClF2O3 and a molecular weight of 200.57 g/mol. Its IUPAC name is ethyl 4-chloro-2,2-difluoro-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-chloro-2,2-difluoro-4-oxobutanoate
PubChem CID139536341
Molecular FormulaC6H7ClF2O3
Molecular Weight200.57 g/mol
Exact Mass200.01
IUPAC Nameethyl 4-chloro-2,2-difluoro-4-oxobutanoate
SMILESCCOC(=O)C(F)(F)CC(=O)Cl
InChIInChI=1S/C6H7ClF2O3/c1-2-12-5(11)6(8,9)3-4(7)10/h2-3H2,1H3
InChIKeyMSHMJLRJECFTCT-UHFFFAOYSA-N
XLogP1.34
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.57
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-chloro-2,2-difluoro-4-oxobutanoate?
The IUPAC name of ethyl 4-chloro-2,2-difluoro-4-oxobutanoate (CID 139536341) is ethyl 4-chloro-2,2-difluoro-4-oxobutanoate.
What is the SMILES notation for ethyl 4-chloro-2,2-difluoro-4-oxobutanoate?
The canonical SMILES for ethyl 4-chloro-2,2-difluoro-4-oxobutanoate is CCOC(=O)C(F)(F)CC(=O)Cl.
What is the InChIKey of ethyl 4-chloro-2,2-difluoro-4-oxobutanoate?
The InChIKey is MSHMJLRJECFTCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7ClF2O3/c1-2-12-5(11)6(8,9)3-4(7)10/h2-3H2,1H3.
What are the key properties of ethyl 4-chloro-2,2-difluoro-4-oxobutanoate?
ethyl 4-chloro-2,2-difluoro-4-oxobutanoate has a molecular weight of 200.57 g/mol, XLogP of 1.34, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-chloro-2,2-difluoro-4-oxobutanoate is sourced from PubChem (CID 139536341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).