[2-oxo-5-(trifluoromethyl)-1,3-dioxol-4-yl]methyl acetate

C7H5F3O5 — CID 163744473

IUPAC[2-oxo-5-(trifluoromethyl)-1,3-dioxol-4-yl]methyl acetate
SMILESCC(=O)OCc1oc(=O)oc1C(F)(F)F
InChIInChI=1S/C7H5F3O5/c1-3(11)13-2-4-5(7(8,9)10)15-6(12)14-4/h2H2,1H3
InChIKeyLKQGGBPQQXLWKV-UHFFFAOYSA-N
MW226.11 g/mol
LogP1.31
Rot. Bonds2

About [2-oxo-5-(trifluoromethyl)-1,3-dioxol-4-yl]methyl acetate

[2-oxo-5-(trifluoromethyl)-1,3-dioxol-4-yl]methyl acetate (PubChem CID 163744473) has the molecular formula C7H5F3O5 and a molecular weight of 226.11 g/mol. Its IUPAC name is [2-oxo-5-(trifluoromethyl)-1,3-dioxol-4-yl]methyl acetate.

Molecular Properties

Compound Name[2-oxo-5-(trifluoromethyl)-1,3-dioxol-4-yl]methyl acetate
PubChem CID163744473
Molecular FormulaC7H5F3O5
Molecular Weight226.11 g/mol
Exact Mass226.01
IUPAC Name[2-oxo-5-(trifluoromethyl)-1,3-dioxol-4-yl]methyl acetate
SMILESCC(=O)OCc1oc(=O)oc1C(F)(F)F
InChIInChI=1S/C7H5F3O5/c1-3(11)13-2-4-5(7(8,9)10)15-6(12)14-4/h2H2,1H3
InChIKeyLKQGGBPQQXLWKV-UHFFFAOYSA-N
XLogP1.31
TPSA69.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.11
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-5-(trifluoromethyl)-1,3-dioxol-4-yl]methyl acetate?
The IUPAC name of [2-oxo-5-(trifluoromethyl)-1,3-dioxol-4-yl]methyl acetate (CID 163744473) is [2-oxo-5-(trifluoromethyl)-1,3-dioxol-4-yl]methyl acetate.
What is the SMILES notation for [2-oxo-5-(trifluoromethyl)-1,3-dioxol-4-yl]methyl acetate?
The canonical SMILES for [2-oxo-5-(trifluoromethyl)-1,3-dioxol-4-yl]methyl acetate is CC(=O)OCc1oc(=O)oc1C(F)(F)F.
What is the InChIKey of [2-oxo-5-(trifluoromethyl)-1,3-dioxol-4-yl]methyl acetate?
The InChIKey is LKQGGBPQQXLWKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5F3O5/c1-3(11)13-2-4-5(7(8,9)10)15-6(12)14-4/h2H2,1H3.
What are the key properties of [2-oxo-5-(trifluoromethyl)-1,3-dioxol-4-yl]methyl acetate?
[2-oxo-5-(trifluoromethyl)-1,3-dioxol-4-yl]methyl acetate has a molecular weight of 226.11 g/mol, XLogP of 1.31, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-5-(trifluoromethyl)-1,3-dioxol-4-yl]methyl acetate is sourced from PubChem (CID 163744473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).