diethyl 2-(2,4,6-trifluorophenyl)propanedioate

C13H13F3O4 — CID 2782662

IUPACdiethyl 2-(2,4,6-trifluorophenyl)propanedioate
SMILESCCOC(=O)C(C(=O)OCC)c1c(F)cc(F)cc1F
InChIInChI=1S/C13H13F3O4/c1-3-19-12(17)11(13(18)20-4-2)10-8(15)5-7(14)6-9(10)16/h5-6,11H,3-4H2,1-2H3
InChIKeyVCCISIBKCNTCLR-UHFFFAOYSA-N
MW290.24 g/mol
LogP2.31
Rot. Bonds5

About diethyl 2-(2,4,6-trifluorophenyl)propanedioate

diethyl 2-(2,4,6-trifluorophenyl)propanedioate (PubChem CID 2782662) has the molecular formula C13H13F3O4 and a molecular weight of 290.24 g/mol. Its IUPAC name is diethyl 2-(2,4,6-trifluorophenyl)propanedioate.

Molecular Properties

Compound Namediethyl 2-(2,4,6-trifluorophenyl)propanedioate
PubChem CID2782662
Molecular FormulaC13H13F3O4
Molecular Weight290.24 g/mol
Exact Mass290.08
IUPAC Namediethyl 2-(2,4,6-trifluorophenyl)propanedioate
SMILESCCOC(=O)C(C(=O)OCC)c1c(F)cc(F)cc1F
InChIInChI=1S/C13H13F3O4/c1-3-19-12(17)11(13(18)20-4-2)10-8(15)5-7(14)6-9(10)16/h5-6,11H,3-4H2,1-2H3
InChIKeyVCCISIBKCNTCLR-UHFFFAOYSA-N
XLogP2.31
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.24
LogP ≤ 52.31
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-(2,4,6-trifluorophenyl)propanedioate?
The IUPAC name of diethyl 2-(2,4,6-trifluorophenyl)propanedioate (CID 2782662) is diethyl 2-(2,4,6-trifluorophenyl)propanedioate.
What is the SMILES notation for diethyl 2-(2,4,6-trifluorophenyl)propanedioate?
The canonical SMILES for diethyl 2-(2,4,6-trifluorophenyl)propanedioate is CCOC(=O)C(C(=O)OCC)c1c(F)cc(F)cc1F.
What is the InChIKey of diethyl 2-(2,4,6-trifluorophenyl)propanedioate?
The InChIKey is VCCISIBKCNTCLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3O4/c1-3-19-12(17)11(13(18)20-4-2)10-8(15)5-7(14)6-9(10)16/h5-6,11H,3-4H2,1-2H3.
What are the key properties of diethyl 2-(2,4,6-trifluorophenyl)propanedioate?
diethyl 2-(2,4,6-trifluorophenyl)propanedioate has a molecular weight of 290.24 g/mol, XLogP of 2.31, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(2,4,6-trifluorophenyl)propanedioate is sourced from PubChem (CID 2782662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).