diethoxymethyl 2,2,2-trifluoroacetate

C7H11F3O4 — CID 87157148

IUPACdiethoxymethyl 2,2,2-trifluoroacetate
SMILESCCOC(OCC)OC(=O)C(F)(F)F
InChIInChI=1S/C7H11F3O4/c1-3-12-6(13-4-2)14-5(11)7(8,9)10/h6H,3-4H2,1-2H3
InChIKeyHAVWZDUTTSXYLL-UHFFFAOYSA-N
MW216.15 g/mol
LogP1.45
Rot. Bonds5

About diethoxymethyl 2,2,2-trifluoroacetate

diethoxymethyl 2,2,2-trifluoroacetate (PubChem CID 87157148) has the molecular formula C7H11F3O4 and a molecular weight of 216.15 g/mol. Its IUPAC name is diethoxymethyl 2,2,2-trifluoroacetate.

Molecular Properties

Compound Namediethoxymethyl 2,2,2-trifluoroacetate
PubChem CID87157148
Molecular FormulaC7H11F3O4
Molecular Weight216.15 g/mol
Exact Mass216.06
IUPAC Namediethoxymethyl 2,2,2-trifluoroacetate
SMILESCCOC(OCC)OC(=O)C(F)(F)F
InChIInChI=1S/C7H11F3O4/c1-3-12-6(13-4-2)14-5(11)7(8,9)10/h6H,3-4H2,1-2H3
InChIKeyHAVWZDUTTSXYLL-UHFFFAOYSA-N
XLogP1.45
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.15
LogP ≤ 51.45
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 diethoxymethyl 2,2,2-trifluoroacetate?
The IUPAC name of diethoxymethyl 2,2,2-trifluoroacetate (CID 87157148) is diethoxymethyl 2,2,2-trifluoroacetate.
What is the SMILES notation for diethoxymethyl 2,2,2-trifluoroacetate?
The canonical SMILES for diethoxymethyl 2,2,2-trifluoroacetate is CCOC(OCC)OC(=O)C(F)(F)F.
What is the InChIKey of diethoxymethyl 2,2,2-trifluoroacetate?
The InChIKey is HAVWZDUTTSXYLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11F3O4/c1-3-12-6(13-4-2)14-5(11)7(8,9)10/h6H,3-4H2,1-2H3.
What are the key properties of diethoxymethyl 2,2,2-trifluoroacetate?
diethoxymethyl 2,2,2-trifluoroacetate has a molecular weight of 216.15 g/mol, XLogP of 1.45, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethoxymethyl 2,2,2-trifluoroacetate is sourced from PubChem (CID 87157148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).