diethyl 2-fluoro-2-phenylpropanedioate

C13H15FO4 — CID 4246642

IUPACdiethyl 2-fluoro-2-phenylpropanedioate
SMILESCCOC(=O)C(F)(C(=O)OCC)c1ccccc1
InChIInChI=1S/C13H15FO4/c1-3-17-11(15)13(14,12(16)18-4-2)10-8-6-5-7-9-10/h5-9H,3-4H2,1-2H3
InChIKeyMJGKXSYZACBTDZ-UHFFFAOYSA-N
MW254.26 g/mol
LogP1.98
Rot. Bonds5

About diethyl 2-fluoro-2-phenylpropanedioate

diethyl 2-fluoro-2-phenylpropanedioate (PubChem CID 4246642) has the molecular formula C13H15FO4 and a molecular weight of 254.26 g/mol. Its IUPAC name is diethyl 2-fluoro-2-phenylpropanedioate.

Molecular Properties

Compound Namediethyl 2-fluoro-2-phenylpropanedioate
PubChem CID4246642
Molecular FormulaC13H15FO4
Molecular Weight254.26 g/mol
Exact Mass254.10
IUPAC Namediethyl 2-fluoro-2-phenylpropanedioate
SMILESCCOC(=O)C(F)(C(=O)OCC)c1ccccc1
InChIInChI=1S/C13H15FO4/c1-3-17-11(15)13(14,12(16)18-4-2)10-8-6-5-7-9-10/h5-9H,3-4H2,1-2H3
InChIKeyMJGKXSYZACBTDZ-UHFFFAOYSA-N
XLogP1.98
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.26
LogP ≤ 51.98
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 diethyl 2-fluoro-2-phenylpropanedioate?
The IUPAC name of diethyl 2-fluoro-2-phenylpropanedioate (CID 4246642) is diethyl 2-fluoro-2-phenylpropanedioate.
What is the SMILES notation for diethyl 2-fluoro-2-phenylpropanedioate?
The canonical SMILES for diethyl 2-fluoro-2-phenylpropanedioate is CCOC(=O)C(F)(C(=O)OCC)c1ccccc1.
What is the InChIKey of diethyl 2-fluoro-2-phenylpropanedioate?
The InChIKey is MJGKXSYZACBTDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FO4/c1-3-17-11(15)13(14,12(16)18-4-2)10-8-6-5-7-9-10/h5-9H,3-4H2,1-2H3.
What are the key properties of diethyl 2-fluoro-2-phenylpropanedioate?
diethyl 2-fluoro-2-phenylpropanedioate has a molecular weight of 254.26 g/mol, XLogP of 1.98, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-fluoro-2-phenylpropanedioate is sourced from PubChem (CID 4246642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).