ethyl 3-(5-chlorothiophen-2-yl)-3,3-difluoro-2-oxopropanoate

C9H7ClF2O3S — CID 146201746

IUPACethyl 3-(5-chlorothiophen-2-yl)-3,3-difluoro-2-oxopropanoate
SMILESCCOC(=O)C(=O)C(F)(F)c1ccc(Cl)s1
InChIInChI=1S/C9H7ClF2O3S/c1-2-15-8(14)7(13)9(11,12)5-3-4-6(10)16-5/h3-4H,2H2,1H3
InChIKeyWQGDZSDYRKXFAB-UHFFFAOYSA-N
MW268.67 g/mol
LogP2.63
Rot. Bonds4

About ethyl 3-(5-chlorothiophen-2-yl)-3,3-difluoro-2-oxopropanoate

ethyl 3-(5-chlorothiophen-2-yl)-3,3-difluoro-2-oxopropanoate (PubChem CID 146201746) has the molecular formula C9H7ClF2O3S and a molecular weight of 268.67 g/mol. Its IUPAC name is ethyl 3-(5-chlorothiophen-2-yl)-3,3-difluoro-2-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-(5-chlorothiophen-2-yl)-3,3-difluoro-2-oxopropanoate
PubChem CID146201746
Molecular FormulaC9H7ClF2O3S
Molecular Weight268.67 g/mol
Exact Mass267.98
IUPAC Nameethyl 3-(5-chlorothiophen-2-yl)-3,3-difluoro-2-oxopropanoate
SMILESCCOC(=O)C(=O)C(F)(F)c1ccc(Cl)s1
InChIInChI=1S/C9H7ClF2O3S/c1-2-15-8(14)7(13)9(11,12)5-3-4-6(10)16-5/h3-4H,2H2,1H3
InChIKeyWQGDZSDYRKXFAB-UHFFFAOYSA-N
XLogP2.63
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.67
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(5-chlorothiophen-2-yl)-3,3-difluoro-2-oxopropanoate?
The IUPAC name of ethyl 3-(5-chlorothiophen-2-yl)-3,3-difluoro-2-oxopropanoate (CID 146201746) is ethyl 3-(5-chlorothiophen-2-yl)-3,3-difluoro-2-oxopropanoate.
What is the SMILES notation for ethyl 3-(5-chlorothiophen-2-yl)-3,3-difluoro-2-oxopropanoate?
The canonical SMILES for ethyl 3-(5-chlorothiophen-2-yl)-3,3-difluoro-2-oxopropanoate is CCOC(=O)C(=O)C(F)(F)c1ccc(Cl)s1.
What is the InChIKey of ethyl 3-(5-chlorothiophen-2-yl)-3,3-difluoro-2-oxopropanoate?
The InChIKey is WQGDZSDYRKXFAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClF2O3S/c1-2-15-8(14)7(13)9(11,12)5-3-4-6(10)16-5/h3-4H,2H2,1H3.
What are the key properties of ethyl 3-(5-chlorothiophen-2-yl)-3,3-difluoro-2-oxopropanoate?
ethyl 3-(5-chlorothiophen-2-yl)-3,3-difluoro-2-oxopropanoate has a molecular weight of 268.67 g/mol, XLogP of 2.63, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(5-chlorothiophen-2-yl)-3,3-difluoro-2-oxopropanoate is sourced from PubChem (CID 146201746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).