(2,2-diethoxyacetyl) 2,2,2-trifluoroacetate

C8H11F3O5 — CID 135086815

IUPAC(2,2-diethoxyacetyl) 2,2,2-trifluoroacetate
SMILESCCOC(OCC)C(=O)OC(=O)C(F)(F)F
InChIInChI=1S/C8H11F3O5/c1-3-14-6(15-4-2)5(12)16-7(13)8(9,10)11/h6H,3-4H2,1-2H3
InChIKeyRVCPFMGBNRMCEB-UHFFFAOYSA-N
MW244.16 g/mol
LogP1.02
Rot. Bonds5

About (2,2-diethoxyacetyl) 2,2,2-trifluoroacetate

(2,2-diethoxyacetyl) 2,2,2-trifluoroacetate (PubChem CID 135086815) has the molecular formula C8H11F3O5 and a molecular weight of 244.16 g/mol. Its IUPAC name is (2,2-diethoxyacetyl) 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name(2,2-diethoxyacetyl) 2,2,2-trifluoroacetate
PubChem CID135086815
Molecular FormulaC8H11F3O5
Molecular Weight244.16 g/mol
Exact Mass244.06
IUPAC Name(2,2-diethoxyacetyl) 2,2,2-trifluoroacetate
SMILESCCOC(OCC)C(=O)OC(=O)C(F)(F)F
InChIInChI=1S/C8H11F3O5/c1-3-14-6(15-4-2)5(12)16-7(13)8(9,10)11/h6H,3-4H2,1-2H3
InChIKeyRVCPFMGBNRMCEB-UHFFFAOYSA-N
XLogP1.02
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.16
LogP ≤ 51.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (2,2-diethoxyacetyl) 2,2,2-trifluoroacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2,2-diethoxyacetyl) 2,2,2-trifluoroacetate?
The IUPAC name of (2,2-diethoxyacetyl) 2,2,2-trifluoroacetate (CID 135086815) is (2,2-diethoxyacetyl) 2,2,2-trifluoroacetate.
What is the SMILES notation for (2,2-diethoxyacetyl) 2,2,2-trifluoroacetate?
The canonical SMILES for (2,2-diethoxyacetyl) 2,2,2-trifluoroacetate is CCOC(OCC)C(=O)OC(=O)C(F)(F)F.
What is the InChIKey of (2,2-diethoxyacetyl) 2,2,2-trifluoroacetate?
The InChIKey is RVCPFMGBNRMCEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F3O5/c1-3-14-6(15-4-2)5(12)16-7(13)8(9,10)11/h6H,3-4H2,1-2H3.
What are the key properties of (2,2-diethoxyacetyl) 2,2,2-trifluoroacetate?
(2,2-diethoxyacetyl) 2,2,2-trifluoroacetate has a molecular weight of 244.16 g/mol, XLogP of 1.02, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-diethoxyacetyl) 2,2,2-trifluoroacetate is sourced from PubChem (CID 135086815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).