(2,2-dimethoxyacetyl) 2,2,2-trifluoroacetate

C6H7F3O5 — CID 11964333

IUPAC(2,2-dimethoxyacetyl) 2,2,2-trifluoroacetate
SMILESCOC(OC)C(=O)OC(=O)C(F)(F)F
InChIInChI=1S/C6H7F3O5/c1-12-4(13-2)3(10)14-5(11)6(7,8)9/h4H,1-2H3
InChIKeyQVBJHIBZSWUWFW-UHFFFAOYSA-N
MW216.11 g/mol
LogP0.24
Rot. Bonds3

About (2,2-dimethoxyacetyl) 2,2,2-trifluoroacetate

(2,2-dimethoxyacetyl) 2,2,2-trifluoroacetate (PubChem CID 11964333) has the molecular formula C6H7F3O5 and a molecular weight of 216.11 g/mol. Its IUPAC name is (2,2-dimethoxyacetyl) 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name(2,2-dimethoxyacetyl) 2,2,2-trifluoroacetate
PubChem CID11964333
Molecular FormulaC6H7F3O5
Molecular Weight216.11 g/mol
Exact Mass216.02
IUPAC Name(2,2-dimethoxyacetyl) 2,2,2-trifluoroacetate
SMILESCOC(OC)C(=O)OC(=O)C(F)(F)F
InChIInChI=1S/C6H7F3O5/c1-12-4(13-2)3(10)14-5(11)6(7,8)9/h4H,1-2H3
InChIKeyQVBJHIBZSWUWFW-UHFFFAOYSA-N
XLogP0.24
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.11
LogP ≤ 50.24
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'}

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Frequently Asked Questions

What is the IUPAC name of (2,2-dimethoxyacetyl) 2,2,2-trifluoroacetate?
The IUPAC name of (2,2-dimethoxyacetyl) 2,2,2-trifluoroacetate (CID 11964333) is (2,2-dimethoxyacetyl) 2,2,2-trifluoroacetate.
What is the SMILES notation for (2,2-dimethoxyacetyl) 2,2,2-trifluoroacetate?
The canonical SMILES for (2,2-dimethoxyacetyl) 2,2,2-trifluoroacetate is COC(OC)C(=O)OC(=O)C(F)(F)F.
What is the InChIKey of (2,2-dimethoxyacetyl) 2,2,2-trifluoroacetate?
The InChIKey is QVBJHIBZSWUWFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7F3O5/c1-12-4(13-2)3(10)14-5(11)6(7,8)9/h4H,1-2H3.
What are the key properties of (2,2-dimethoxyacetyl) 2,2,2-trifluoroacetate?
(2,2-dimethoxyacetyl) 2,2,2-trifluoroacetate has a molecular weight of 216.11 g/mol, XLogP of 0.24, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-dimethoxyacetyl) 2,2,2-trifluoroacetate is sourced from PubChem (CID 11964333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).