triethoxymethyl 2,2,2-trifluoroacetate

C9H15F3O5 — CID 87157153

IUPACtriethoxymethyl 2,2,2-trifluoroacetate
SMILESCCOC(OCC)(OCC)OC(=O)C(F)(F)F
InChIInChI=1S/C9H15F3O5/c1-4-14-9(15-5-2,16-6-3)17-7(13)8(10,11)12/h4-6H2,1-3H3
InChIKeyUMLDDMMBJVXMKK-UHFFFAOYSA-N
MW260.21 g/mol
LogP1.81
Rot. Bonds7

About triethoxymethyl 2,2,2-trifluoroacetate

triethoxymethyl 2,2,2-trifluoroacetate (PubChem CID 87157153) has the molecular formula C9H15F3O5 and a molecular weight of 260.21 g/mol. Its IUPAC name is triethoxymethyl 2,2,2-trifluoroacetate.

Molecular Properties

Compound Nametriethoxymethyl 2,2,2-trifluoroacetate
PubChem CID87157153
Molecular FormulaC9H15F3O5
Molecular Weight260.21 g/mol
Exact Mass260.09
IUPAC Nametriethoxymethyl 2,2,2-trifluoroacetate
SMILESCCOC(OCC)(OCC)OC(=O)C(F)(F)F
InChIInChI=1S/C9H15F3O5/c1-4-14-9(15-5-2,16-6-3)17-7(13)8(10,11)12/h4-6H2,1-3H3
InChIKeyUMLDDMMBJVXMKK-UHFFFAOYSA-N
XLogP1.81
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.21
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 triethoxymethyl 2,2,2-trifluoroacetate?
The IUPAC name of triethoxymethyl 2,2,2-trifluoroacetate (CID 87157153) is triethoxymethyl 2,2,2-trifluoroacetate.
What is the SMILES notation for triethoxymethyl 2,2,2-trifluoroacetate?
The canonical SMILES for triethoxymethyl 2,2,2-trifluoroacetate is CCOC(OCC)(OCC)OC(=O)C(F)(F)F.
What is the InChIKey of triethoxymethyl 2,2,2-trifluoroacetate?
The InChIKey is UMLDDMMBJVXMKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F3O5/c1-4-14-9(15-5-2,16-6-3)17-7(13)8(10,11)12/h4-6H2,1-3H3.
What are the key properties of triethoxymethyl 2,2,2-trifluoroacetate?
triethoxymethyl 2,2,2-trifluoroacetate has a molecular weight of 260.21 g/mol, XLogP of 1.81, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for triethoxymethyl 2,2,2-trifluoroacetate is sourced from PubChem (CID 87157153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).