2,2-dimethoxyethyl 2,2,2-trifluoroacetate

C6H9F3O4 — CID 87157157

IUPAC2,2-dimethoxyethyl 2,2,2-trifluoroacetate
SMILESCOC(COC(=O)C(F)(F)F)OC
InChIInChI=1S/C6H9F3O4/c1-11-4(12-2)3-13-5(10)6(7,8)9/h4H,3H2,1-2H3
InChIKeyGVKZIVBNGNQMPS-UHFFFAOYSA-N
MW202.13 g/mol
LogP0.71
Rot. Bonds4

About 2,2-dimethoxyethyl 2,2,2-trifluoroacetate

2,2-dimethoxyethyl 2,2,2-trifluoroacetate (PubChem CID 87157157) has the molecular formula C6H9F3O4 and a molecular weight of 202.13 g/mol. Its IUPAC name is 2,2-dimethoxyethyl 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name2,2-dimethoxyethyl 2,2,2-trifluoroacetate
PubChem CID87157157
Molecular FormulaC6H9F3O4
Molecular Weight202.13 g/mol
Exact Mass202.05
IUPAC Name2,2-dimethoxyethyl 2,2,2-trifluoroacetate
SMILESCOC(COC(=O)C(F)(F)F)OC
InChIInChI=1S/C6H9F3O4/c1-11-4(12-2)3-13-5(10)6(7,8)9/h4H,3H2,1-2H3
InChIKeyGVKZIVBNGNQMPS-UHFFFAOYSA-N
XLogP0.71
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.13
LogP ≤ 50.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-dimethoxyethyl 2,2,2-trifluoroacetate?
The IUPAC name of 2,2-dimethoxyethyl 2,2,2-trifluoroacetate (CID 87157157) is 2,2-dimethoxyethyl 2,2,2-trifluoroacetate.
What is the SMILES notation for 2,2-dimethoxyethyl 2,2,2-trifluoroacetate?
The canonical SMILES for 2,2-dimethoxyethyl 2,2,2-trifluoroacetate is COC(COC(=O)C(F)(F)F)OC.
What is the InChIKey of 2,2-dimethoxyethyl 2,2,2-trifluoroacetate?
The InChIKey is GVKZIVBNGNQMPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9F3O4/c1-11-4(12-2)3-13-5(10)6(7,8)9/h4H,3H2,1-2H3.
What are the key properties of 2,2-dimethoxyethyl 2,2,2-trifluoroacetate?
2,2-dimethoxyethyl 2,2,2-trifluoroacetate has a molecular weight of 202.13 g/mol, XLogP of 0.71, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethoxyethyl 2,2,2-trifluoroacetate is sourced from PubChem (CID 87157157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).