ethyl 2,2-difluoro-3-(5-fluoro-2-pyridinyl)-3-oxopropanoate

C10H8F3NO3 — CID 79713225

IUPACethyl 2,2-difluoro-3-(5-fluoro-2-pyridinyl)-3-oxopropanoate
SMILESCCOC(=O)C(F)(F)C(=O)c1ccc(F)cn1
InChIInChI=1S/C10H8F3NO3/c1-2-17-9(16)10(12,13)8(15)7-4-3-6(11)5-14-7/h3-5H,2H2,1H3
InChIKeyRGAVHKFXNWRANL-UHFFFAOYSA-N
MW247.17 g/mol
LogP1.60
Rot. Bonds4

About ethyl 2,2-difluoro-3-(5-fluoro-2-pyridinyl)-3-oxopropanoate

ethyl 2,2-difluoro-3-(5-fluoro-2-pyridinyl)-3-oxopropanoate (PubChem CID 79713225) has the molecular formula C10H8F3NO3 and a molecular weight of 247.17 g/mol. Its IUPAC name is ethyl 2,2-difluoro-3-(5-fluoro-2-pyridinyl)-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 2,2-difluoro-3-(5-fluoro-2-pyridinyl)-3-oxopropanoate
PubChem CID79713225
Molecular FormulaC10H8F3NO3
Molecular Weight247.17 g/mol
Exact Mass247.05
IUPAC Nameethyl 2,2-difluoro-3-(5-fluoro-2-pyridinyl)-3-oxopropanoate
SMILESCCOC(=O)C(F)(F)C(=O)c1ccc(F)cn1
InChIInChI=1S/C10H8F3NO3/c1-2-17-9(16)10(12,13)8(15)7-4-3-6(11)5-14-7/h3-5H,2H2,1H3
InChIKeyRGAVHKFXNWRANL-UHFFFAOYSA-N
XLogP1.60
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.17
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 2,2-difluoro-3-(5-fluoro-2-pyridinyl)-3-oxopropanoate?
The IUPAC name of ethyl 2,2-difluoro-3-(5-fluoro-2-pyridinyl)-3-oxopropanoate (CID 79713225) is ethyl 2,2-difluoro-3-(5-fluoro-2-pyridinyl)-3-oxopropanoate.
What is the SMILES notation for ethyl 2,2-difluoro-3-(5-fluoro-2-pyridinyl)-3-oxopropanoate?
The canonical SMILES for ethyl 2,2-difluoro-3-(5-fluoro-2-pyridinyl)-3-oxopropanoate is CCOC(=O)C(F)(F)C(=O)c1ccc(F)cn1.
What is the InChIKey of ethyl 2,2-difluoro-3-(5-fluoro-2-pyridinyl)-3-oxopropanoate?
The InChIKey is RGAVHKFXNWRANL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F3NO3/c1-2-17-9(16)10(12,13)8(15)7-4-3-6(11)5-14-7/h3-5H,2H2,1H3.
What are the key properties of ethyl 2,2-difluoro-3-(5-fluoro-2-pyridinyl)-3-oxopropanoate?
ethyl 2,2-difluoro-3-(5-fluoro-2-pyridinyl)-3-oxopropanoate has a molecular weight of 247.17 g/mol, XLogP of 1.60, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,2-difluoro-3-(5-fluoro-2-pyridinyl)-3-oxopropanoate is sourced from PubChem (CID 79713225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).