ethyl 4-(3-chlorophenyl)-2,2-difluoro-3-oxobutanoate

C12H11ClF2O3 — CID 55071448

IUPACethyl 4-(3-chlorophenyl)-2,2-difluoro-3-oxobutanoate
SMILESCCOC(=O)C(F)(F)C(=O)Cc1cccc(Cl)c1
InChIInChI=1S/C12H11ClF2O3/c1-2-18-11(17)12(14,15)10(16)7-8-4-3-5-9(13)6-8/h3-6H,2,7H2,1H3
InChIKeyPKQFVYAGRSDLQK-UHFFFAOYSA-N
MW276.67 g/mol
LogP2.65
Rot. Bonds5

About ethyl 4-(3-chlorophenyl)-2,2-difluoro-3-oxobutanoate

ethyl 4-(3-chlorophenyl)-2,2-difluoro-3-oxobutanoate (PubChem CID 55071448) has the molecular formula C12H11ClF2O3 and a molecular weight of 276.67 g/mol. Its IUPAC name is ethyl 4-(3-chlorophenyl)-2,2-difluoro-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-(3-chlorophenyl)-2,2-difluoro-3-oxobutanoate
PubChem CID55071448
Molecular FormulaC12H11ClF2O3
Molecular Weight276.67 g/mol
Exact Mass276.04
IUPAC Nameethyl 4-(3-chlorophenyl)-2,2-difluoro-3-oxobutanoate
SMILESCCOC(=O)C(F)(F)C(=O)Cc1cccc(Cl)c1
InChIInChI=1S/C12H11ClF2O3/c1-2-18-11(17)12(14,15)10(16)7-8-4-3-5-9(13)6-8/h3-6H,2,7H2,1H3
InChIKeyPKQFVYAGRSDLQK-UHFFFAOYSA-N
XLogP2.65
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.67
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

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1-(3-chlorophenyl)propan-2-one
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2-(3-chlorophenyl)ethyl 2,2,2-trifluoroacetate
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CID 103974959

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3-chlorophenyl)-2,2-difluoro-3-oxobutanoate?
The IUPAC name of ethyl 4-(3-chlorophenyl)-2,2-difluoro-3-oxobutanoate (CID 55071448) is ethyl 4-(3-chlorophenyl)-2,2-difluoro-3-oxobutanoate.
What is the SMILES notation for ethyl 4-(3-chlorophenyl)-2,2-difluoro-3-oxobutanoate?
The canonical SMILES for ethyl 4-(3-chlorophenyl)-2,2-difluoro-3-oxobutanoate is CCOC(=O)C(F)(F)C(=O)Cc1cccc(Cl)c1.
What is the InChIKey of ethyl 4-(3-chlorophenyl)-2,2-difluoro-3-oxobutanoate?
The InChIKey is PKQFVYAGRSDLQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClF2O3/c1-2-18-11(17)12(14,15)10(16)7-8-4-3-5-9(13)6-8/h3-6H,2,7H2,1H3.
What are the key properties of ethyl 4-(3-chlorophenyl)-2,2-difluoro-3-oxobutanoate?
ethyl 4-(3-chlorophenyl)-2,2-difluoro-3-oxobutanoate has a molecular weight of 276.67 g/mol, XLogP of 2.65, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3-chlorophenyl)-2,2-difluoro-3-oxobutanoate is sourced from PubChem (CID 55071448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).