3-ethyl-1,1,1-trifluoropentane-2,4-dione

C7H9F3O2 — CID 139762441

IUPAC3-ethyl-1,1,1-trifluoropentane-2,4-dione
SMILESCCC(C(C)=O)C(=O)C(F)(F)F
InChIInChI=1S/C7H9F3O2/c1-3-5(4(2)11)6(12)7(8,9)10/h5H,3H2,1-2H3
InChIKeyVCKABTFLUQGPME-UHFFFAOYSA-N
MW182.14 g/mol
LogP1.73
Rot. Bonds3

About 3-ethyl-1,1,1-trifluoropentane-2,4-dione

3-ethyl-1,1,1-trifluoropentane-2,4-dione (PubChem CID 139762441) has the molecular formula C7H9F3O2 and a molecular weight of 182.14 g/mol. Its IUPAC name is 3-ethyl-1,1,1-trifluoropentane-2,4-dione.

Molecular Properties

Compound Name3-ethyl-1,1,1-trifluoropentane-2,4-dione
PubChem CID139762441
Molecular FormulaC7H9F3O2
Molecular Weight182.14 g/mol
Exact Mass182.06
IUPAC Name3-ethyl-1,1,1-trifluoropentane-2,4-dione
SMILESCCC(C(C)=O)C(=O)C(F)(F)F
InChIInChI=1S/C7H9F3O2/c1-3-5(4(2)11)6(12)7(8,9)10/h5H,3H2,1-2H3
InChIKeyVCKABTFLUQGPME-UHFFFAOYSA-N
XLogP1.73
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.14
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-cyclobutyl-2-ethyl-4,4,4-trifluorobutane-1,3-dione
CID 165474183
3-benzyl-1,1,1-trifluoropentane-2,4-dione
CID 151080618
ethanol;2-ethyl-3-oxobutanoic acid
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bis(2-ethyl-3-oxobutanoate);platinum(2+)
CID 87075399
dimethylphosphane;2-ethyl-3-oxobutanoic acid
CID 174298040
ethyl 2-(chloromethyl)-4,4,4-trifluoro-3-oxobutanoate
CID 171780439
methyl 2-(2,2,2-trifluoroacetyl)pentanoate
CID 11042055
aluminum;2-ethyl-3-oxobutanoate;dihydroxide
CID 174056917
2-ethyl-3-oxobutanoic acid;tris(propan-2-ol);zirconium
CID 87420924
3-ethyl-4-iminopentan-2-one
CID 90798974
3,6-diacetyloctane-2,7-dione
CID 4712238
chloromethyl 2-ethyl-3-oxobutanoate
CID 174900145

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1,1,1-trifluoropentane-2,4-dione?
The IUPAC name of 3-ethyl-1,1,1-trifluoropentane-2,4-dione (CID 139762441) is 3-ethyl-1,1,1-trifluoropentane-2,4-dione.
What is the SMILES notation for 3-ethyl-1,1,1-trifluoropentane-2,4-dione?
The canonical SMILES for 3-ethyl-1,1,1-trifluoropentane-2,4-dione is CCC(C(C)=O)C(=O)C(F)(F)F.
What is the InChIKey of 3-ethyl-1,1,1-trifluoropentane-2,4-dione?
The InChIKey is VCKABTFLUQGPME-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9F3O2/c1-3-5(4(2)11)6(12)7(8,9)10/h5H,3H2,1-2H3.
What are the key properties of 3-ethyl-1,1,1-trifluoropentane-2,4-dione?
3-ethyl-1,1,1-trifluoropentane-2,4-dione has a molecular weight of 182.14 g/mol, XLogP of 1.73, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1,1,1-trifluoropentane-2,4-dione is sourced from PubChem (CID 139762441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).