[ethoxy(fluoro)methyl] 2-ethoxyacetate

C7H13FO4 — CID 57150553

IUPAC[ethoxy(fluoro)methyl] 2-ethoxyacetate
SMILESCCOCC(=O)OC(F)OCC
InChIInChI=1S/C7H13FO4/c1-3-10-5-6(9)12-7(8)11-4-2/h7H,3-5H2,1-2H3
InChIKeyXUPSOPBSIBFKTG-UHFFFAOYSA-N
MW180.18 g/mol
LogP0.86
Rot. Bonds6

About [ethoxy(fluoro)methyl] 2-ethoxyacetate

[ethoxy(fluoro)methyl] 2-ethoxyacetate (PubChem CID 57150553) has the molecular formula C7H13FO4 and a molecular weight of 180.18 g/mol. Its IUPAC name is [ethoxy(fluoro)methyl] 2-ethoxyacetate.

Molecular Properties

Compound Name[ethoxy(fluoro)methyl] 2-ethoxyacetate
PubChem CID57150553
Molecular FormulaC7H13FO4
Molecular Weight180.18 g/mol
Exact Mass180.08
IUPAC Name[ethoxy(fluoro)methyl] 2-ethoxyacetate
SMILESCCOCC(=O)OC(F)OCC
InChIInChI=1S/C7H13FO4/c1-3-10-5-6(9)12-7(8)11-4-2/h7H,3-5H2,1-2H3
InChIKeyXUPSOPBSIBFKTG-UHFFFAOYSA-N
XLogP0.86
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.18
LogP ≤ 50.86
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 [ethoxy(fluoro)methyl] 2-ethoxyacetate?
The IUPAC name of [ethoxy(fluoro)methyl] 2-ethoxyacetate (CID 57150553) is [ethoxy(fluoro)methyl] 2-ethoxyacetate.
What is the SMILES notation for [ethoxy(fluoro)methyl] 2-ethoxyacetate?
The canonical SMILES for [ethoxy(fluoro)methyl] 2-ethoxyacetate is CCOCC(=O)OC(F)OCC.
What is the InChIKey of [ethoxy(fluoro)methyl] 2-ethoxyacetate?
The InChIKey is XUPSOPBSIBFKTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13FO4/c1-3-10-5-6(9)12-7(8)11-4-2/h7H,3-5H2,1-2H3.
What are the key properties of [ethoxy(fluoro)methyl] 2-ethoxyacetate?
[ethoxy(fluoro)methyl] 2-ethoxyacetate has a molecular weight of 180.18 g/mol, XLogP of 0.86, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [ethoxy(fluoro)methyl] 2-ethoxyacetate is sourced from PubChem (CID 57150553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).