ethyl 2-fluoro-3-oxo-3-phenylpropanoate

C11H11FO3 — CID 12646284

IUPACethyl 2-fluoro-3-oxo-3-phenylpropanoate
SMILESCCOC(=O)C(F)C(=O)c1ccccc1
InChIInChI=1S/C11H11FO3/c1-2-15-11(14)9(12)10(13)8-6-4-3-5-7-8/h3-7,9H,2H2,1H3
InChIKeyDTELMTOYSPFNNP-UHFFFAOYSA-N
MW210.20 g/mol
LogP1.77
Rot. Bonds4

About ethyl 2-fluoro-3-oxo-3-phenylpropanoate

ethyl 2-fluoro-3-oxo-3-phenylpropanoate (PubChem CID 12646284) has the molecular formula C11H11FO3 and a molecular weight of 210.20 g/mol. Its IUPAC name is ethyl 2-fluoro-3-oxo-3-phenylpropanoate.

Molecular Properties

Compound Nameethyl 2-fluoro-3-oxo-3-phenylpropanoate
PubChem CID12646284
Molecular FormulaC11H11FO3
Molecular Weight210.20 g/mol
Exact Mass210.07
IUPAC Nameethyl 2-fluoro-3-oxo-3-phenylpropanoate
SMILESCCOC(=O)C(F)C(=O)c1ccccc1
InChIInChI=1S/C11H11FO3/c1-2-15-11(14)9(12)10(13)8-6-4-3-5-7-8/h3-7,9H,2H2,1H3
InChIKeyDTELMTOYSPFNNP-UHFFFAOYSA-N
XLogP1.77
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.20
LogP ≤ 51.77
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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Frequently Asked Questions

What is the IUPAC name of ethyl 2-fluoro-3-oxo-3-phenylpropanoate?
The IUPAC name of ethyl 2-fluoro-3-oxo-3-phenylpropanoate (CID 12646284) is ethyl 2-fluoro-3-oxo-3-phenylpropanoate.
What is the SMILES notation for ethyl 2-fluoro-3-oxo-3-phenylpropanoate?
The canonical SMILES for ethyl 2-fluoro-3-oxo-3-phenylpropanoate is CCOC(=O)C(F)C(=O)c1ccccc1.
What is the InChIKey of ethyl 2-fluoro-3-oxo-3-phenylpropanoate?
The InChIKey is DTELMTOYSPFNNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11FO3/c1-2-15-11(14)9(12)10(13)8-6-4-3-5-7-8/h3-7,9H,2H2,1H3.
What are the key properties of ethyl 2-fluoro-3-oxo-3-phenylpropanoate?
ethyl 2-fluoro-3-oxo-3-phenylpropanoate has a molecular weight of 210.20 g/mol, XLogP of 1.77, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-fluoro-3-oxo-3-phenylpropanoate is sourced from PubChem (CID 12646284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).