3-[(2-ethyl-4,4,4-trifluoro-3-oxobut-1-enoxy)methylidene]-1,1,1-trifluoropentan-2-one

C12H12F6O3 — CID 139958138

IUPAC3-[(2-ethyl-4,4,4-trifluoro-3-oxobut-1-enoxy)methylidene]-1,1,1-trifluoropentan-2-one
SMILESCCC(=COC=C(CC)C(=O)C(F)(F)F)C(=O)C(F)(F)F
InChIInChI=1S/C12H12F6O3/c1-3-7(9(19)11(13,14)15)5-21-6-8(4-2)10(20)12(16,17)18/h5-6H,3-4H2,1-2H3
InChIKeyDFYPLGSWHDXYCS-UHFFFAOYSA-N
MW318.21 g/mol
LogP3.85
Rot. Bonds6

About 3-[(2-ethyl-4,4,4-trifluoro-3-oxobut-1-enoxy)methylidene]-1,1,1-trifluoropentan-2-one

3-[(2-ethyl-4,4,4-trifluoro-3-oxobut-1-enoxy)methylidene]-1,1,1-trifluoropentan-2-one (PubChem CID 139958138) has the molecular formula C12H12F6O3 and a molecular weight of 318.21 g/mol. Its IUPAC name is 3-[(2-ethyl-4,4,4-trifluoro-3-oxobut-1-enoxy)methylidene]-1,1,1-trifluoropentan-2-one.

Molecular Properties

Compound Name3-[(2-ethyl-4,4,4-trifluoro-3-oxobut-1-enoxy)methylidene]-1,1,1-trifluoropentan-2-one
PubChem CID139958138
Molecular FormulaC12H12F6O3
Molecular Weight318.21 g/mol
Exact Mass318.07
IUPAC Name3-[(2-ethyl-4,4,4-trifluoro-3-oxobut-1-enoxy)methylidene]-1,1,1-trifluoropentan-2-one
SMILESCCC(=COC=C(CC)C(=O)C(F)(F)F)C(=O)C(F)(F)F
InChIInChI=1S/C12H12F6O3/c1-3-7(9(19)11(13,14)15)5-21-6-8(4-2)10(20)12(16,17)18/h5-6H,3-4H2,1-2H3
InChIKeyDFYPLGSWHDXYCS-UHFFFAOYSA-N
XLogP3.85
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.21
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-ethyl-4,4,4-trifluoro-3-oxobut-1-enoxy)methylidene]-1,1,1-trifluoropentan-2-one?
The IUPAC name of 3-[(2-ethyl-4,4,4-trifluoro-3-oxobut-1-enoxy)methylidene]-1,1,1-trifluoropentan-2-one (CID 139958138) is 3-[(2-ethyl-4,4,4-trifluoro-3-oxobut-1-enoxy)methylidene]-1,1,1-trifluoropentan-2-one.
What is the SMILES notation for 3-[(2-ethyl-4,4,4-trifluoro-3-oxobut-1-enoxy)methylidene]-1,1,1-trifluoropentan-2-one?
The canonical SMILES for 3-[(2-ethyl-4,4,4-trifluoro-3-oxobut-1-enoxy)methylidene]-1,1,1-trifluoropentan-2-one is CCC(=COC=C(CC)C(=O)C(F)(F)F)C(=O)C(F)(F)F.
What is the InChIKey of 3-[(2-ethyl-4,4,4-trifluoro-3-oxobut-1-enoxy)methylidene]-1,1,1-trifluoropentan-2-one?
The InChIKey is DFYPLGSWHDXYCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F6O3/c1-3-7(9(19)11(13,14)15)5-21-6-8(4-2)10(20)12(16,17)18/h5-6H,3-4H2,1-2H3.
What are the key properties of 3-[(2-ethyl-4,4,4-trifluoro-3-oxobut-1-enoxy)methylidene]-1,1,1-trifluoropentan-2-one?
3-[(2-ethyl-4,4,4-trifluoro-3-oxobut-1-enoxy)methylidene]-1,1,1-trifluoropentan-2-one has a molecular weight of 318.21 g/mol, XLogP of 3.85, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-ethyl-4,4,4-trifluoro-3-oxobut-1-enoxy)methylidene]-1,1,1-trifluoropentan-2-one is sourced from PubChem (CID 139958138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).