ethyl 3-(3,5-difluoroanilino)-2,2-difluoro-3-oxopropanoate

C11H9F4NO3 — CID 112743060

IUPACethyl 3-(3,5-difluoroanilino)-2,2-difluoro-3-oxopropanoate
SMILESCCOC(=O)C(F)(F)C(=O)Nc1cc(F)cc(F)c1
InChIInChI=1S/C11H9F4NO3/c1-2-19-10(18)11(14,15)9(17)16-8-4-6(12)3-7(13)5-8/h3-5H,2H2,1H3,(H,16,17)
InChIKeyJPYBAIPGOKDQLO-UHFFFAOYSA-N
MW279.19 g/mol
LogP2.10
Rot. Bonds4

About ethyl 3-(3,5-difluoroanilino)-2,2-difluoro-3-oxopropanoate

ethyl 3-(3,5-difluoroanilino)-2,2-difluoro-3-oxopropanoate (PubChem CID 112743060) has the molecular formula C11H9F4NO3 and a molecular weight of 279.19 g/mol. Its IUPAC name is ethyl 3-(3,5-difluoroanilino)-2,2-difluoro-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-(3,5-difluoroanilino)-2,2-difluoro-3-oxopropanoate
PubChem CID112743060
Molecular FormulaC11H9F4NO3
Molecular Weight279.19 g/mol
Exact Mass279.05
IUPAC Nameethyl 3-(3,5-difluoroanilino)-2,2-difluoro-3-oxopropanoate
SMILESCCOC(=O)C(F)(F)C(=O)Nc1cc(F)cc(F)c1
InChIInChI=1S/C11H9F4NO3/c1-2-19-10(18)11(14,15)9(17)16-8-4-6(12)3-7(13)5-8/h3-5H,2H2,1H3,(H,16,17)
InChIKeyJPYBAIPGOKDQLO-UHFFFAOYSA-N
XLogP2.10
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.19
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3,5-difluoroanilino)-2,2-difluoro-3-oxopropanoate?
The IUPAC name of ethyl 3-(3,5-difluoroanilino)-2,2-difluoro-3-oxopropanoate (CID 112743060) is ethyl 3-(3,5-difluoroanilino)-2,2-difluoro-3-oxopropanoate.
What is the SMILES notation for ethyl 3-(3,5-difluoroanilino)-2,2-difluoro-3-oxopropanoate?
The canonical SMILES for ethyl 3-(3,5-difluoroanilino)-2,2-difluoro-3-oxopropanoate is CCOC(=O)C(F)(F)C(=O)Nc1cc(F)cc(F)c1.
What is the InChIKey of ethyl 3-(3,5-difluoroanilino)-2,2-difluoro-3-oxopropanoate?
The InChIKey is JPYBAIPGOKDQLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F4NO3/c1-2-19-10(18)11(14,15)9(17)16-8-4-6(12)3-7(13)5-8/h3-5H,2H2,1H3,(H,16,17).
What are the key properties of ethyl 3-(3,5-difluoroanilino)-2,2-difluoro-3-oxopropanoate?
ethyl 3-(3,5-difluoroanilino)-2,2-difluoro-3-oxopropanoate has a molecular weight of 279.19 g/mol, XLogP of 2.10, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3,5-difluoroanilino)-2,2-difluoro-3-oxopropanoate is sourced from PubChem (CID 112743060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).