ethyl 3,3-difluoro-2-oxo-3-phenylpropanoate

C11H10F2O3 — CID 15227627

IUPACethyl 3,3-difluoro-2-oxo-3-phenylpropanoate
SMILESCCOC(=O)C(=O)C(F)(F)c1ccccc1
InChIInChI=1S/C11H10F2O3/c1-2-16-10(15)9(14)11(12,13)8-6-4-3-5-7-8/h3-7H,2H2,1H3
InChIKeyLXWVYLQQOVOBPK-UHFFFAOYSA-N
MW228.19 g/mol
LogP1.91
Rot. Bonds4

About ethyl 3,3-difluoro-2-oxo-3-phenylpropanoate

ethyl 3,3-difluoro-2-oxo-3-phenylpropanoate (PubChem CID 15227627) has the molecular formula C11H10F2O3 and a molecular weight of 228.19 g/mol. Its IUPAC name is ethyl 3,3-difluoro-2-oxo-3-phenylpropanoate.

Molecular Properties

Compound Nameethyl 3,3-difluoro-2-oxo-3-phenylpropanoate
PubChem CID15227627
Molecular FormulaC11H10F2O3
Molecular Weight228.19 g/mol
Exact Mass228.06
IUPAC Nameethyl 3,3-difluoro-2-oxo-3-phenylpropanoate
SMILESCCOC(=O)C(=O)C(F)(F)c1ccccc1
InChIInChI=1S/C11H10F2O3/c1-2-16-10(15)9(14)11(12,13)8-6-4-3-5-7-8/h3-7H,2H2,1H3
InChIKeyLXWVYLQQOVOBPK-UHFFFAOYSA-N
XLogP1.91
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.19
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 3,3-difluoro-2-oxo-3-phenylpropanoate?
The IUPAC name of ethyl 3,3-difluoro-2-oxo-3-phenylpropanoate (CID 15227627) is ethyl 3,3-difluoro-2-oxo-3-phenylpropanoate.
What is the SMILES notation for ethyl 3,3-difluoro-2-oxo-3-phenylpropanoate?
The canonical SMILES for ethyl 3,3-difluoro-2-oxo-3-phenylpropanoate is CCOC(=O)C(=O)C(F)(F)c1ccccc1.
What is the InChIKey of ethyl 3,3-difluoro-2-oxo-3-phenylpropanoate?
The InChIKey is LXWVYLQQOVOBPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F2O3/c1-2-16-10(15)9(14)11(12,13)8-6-4-3-5-7-8/h3-7H,2H2,1H3.
What are the key properties of ethyl 3,3-difluoro-2-oxo-3-phenylpropanoate?
ethyl 3,3-difluoro-2-oxo-3-phenylpropanoate has a molecular weight of 228.19 g/mol, XLogP of 1.91, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,3-difluoro-2-oxo-3-phenylpropanoate is sourced from PubChem (CID 15227627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).