[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl] acetate

C11H9F3O3 — CID 2726754

IUPAC[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl] acetate
SMILESCC(=O)OCC(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C11H9F3O3/c1-7(15)17-6-10(16)8-2-4-9(5-3-8)11(12,13)14/h2-5H,6H2,1H3
InChIKeyQWIXQIPYBXOMTG-UHFFFAOYSA-N
MW246.18 g/mol
LogP2.45
Rot. Bonds3

About [2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl] acetate

[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl] acetate (PubChem CID 2726754) has the molecular formula C11H9F3O3 and a molecular weight of 246.18 g/mol. Its IUPAC name is [2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl] acetate.

Molecular Properties

Compound Name[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl] acetate
PubChem CID2726754
Molecular FormulaC11H9F3O3
Molecular Weight246.18 g/mol
Exact Mass246.05
IUPAC Name[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl] acetate
SMILESCC(=O)OCC(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C11H9F3O3/c1-7(15)17-6-10(16)8-2-4-9(5-3-8)11(12,13)14/h2-5H,6H2,1H3
InChIKeyQWIXQIPYBXOMTG-UHFFFAOYSA-N
XLogP2.45
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.18
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl] acetate?
The IUPAC name of [2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl] acetate (CID 2726754) is [2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl] acetate.
What is the SMILES notation for [2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl] acetate?
The canonical SMILES for [2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl] acetate is CC(=O)OCC(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of [2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl] acetate?
The InChIKey is QWIXQIPYBXOMTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F3O3/c1-7(15)17-6-10(16)8-2-4-9(5-3-8)11(12,13)14/h2-5H,6H2,1H3.
What are the key properties of [2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl] acetate?
[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl] acetate has a molecular weight of 246.18 g/mol, XLogP of 2.45, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl] acetate is sourced from PubChem (CID 2726754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).