diethyl 2-(trifluoromethyl)propanedioate

C8H11F3O4 — CID 71443674

IUPACdiethyl 2-(trifluoromethyl)propanedioate
SMILESCCOC(=O)C(C(=O)OCC)C(F)(F)F
InChIInChI=1S/C8H11F3O4/c1-3-14-6(12)5(8(9,10)11)7(13)15-4-2/h5H,3-4H2,1-2H3
InChIKeyDSFVGHRRSTWOSN-UHFFFAOYSA-N
MW228.17 g/mol
LogP1.29
Rot. Bonds4

About diethyl 2-(trifluoromethyl)propanedioate

diethyl 2-(trifluoromethyl)propanedioate (PubChem CID 71443674) has the molecular formula C8H11F3O4 and a molecular weight of 228.17 g/mol. Its IUPAC name is diethyl 2-(trifluoromethyl)propanedioate.

Molecular Properties

Compound Namediethyl 2-(trifluoromethyl)propanedioate
PubChem CID71443674
Molecular FormulaC8H11F3O4
Molecular Weight228.17 g/mol
Exact Mass228.06
IUPAC Namediethyl 2-(trifluoromethyl)propanedioate
SMILESCCOC(=O)C(C(=O)OCC)C(F)(F)F
InChIInChI=1S/C8H11F3O4/c1-3-14-6(12)5(8(9,10)11)7(13)15-4-2/h5H,3-4H2,1-2H3
InChIKeyDSFVGHRRSTWOSN-UHFFFAOYSA-N
XLogP1.29
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.17
LogP ≤ 51.29
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-(trifluoromethyl)propanedioate?
The IUPAC name of diethyl 2-(trifluoromethyl)propanedioate (CID 71443674) is diethyl 2-(trifluoromethyl)propanedioate.
What is the SMILES notation for diethyl 2-(trifluoromethyl)propanedioate?
The canonical SMILES for diethyl 2-(trifluoromethyl)propanedioate is CCOC(=O)C(C(=O)OCC)C(F)(F)F.
What is the InChIKey of diethyl 2-(trifluoromethyl)propanedioate?
The InChIKey is DSFVGHRRSTWOSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F3O4/c1-3-14-6(12)5(8(9,10)11)7(13)15-4-2/h5H,3-4H2,1-2H3.
What are the key properties of diethyl 2-(trifluoromethyl)propanedioate?
diethyl 2-(trifluoromethyl)propanedioate has a molecular weight of 228.17 g/mol, XLogP of 1.29, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(trifluoromethyl)propanedioate is sourced from PubChem (CID 71443674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).