2-ethyl-2,4,4-trifluoro-3-oxobutanoic acid

C6H7F3O3 — CID 87855726

IUPAC2-ethyl-2,4,4-trifluoro-3-oxobutanoic acid
SMILESCCC(F)(C(=O)O)C(=O)C(F)F
InChIInChI=1S/C6H7F3O3/c1-2-6(9,5(11)12)3(10)4(7)8/h4H,2H2,1H3,(H,11,12)
InChIKeyMLIZOTUQIIKYJL-UHFFFAOYSA-N
MW184.11 g/mol
LogP1.02
Rot. Bonds4

About 2-ethyl-2,4,4-trifluoro-3-oxobutanoic acid

2-ethyl-2,4,4-trifluoro-3-oxobutanoic acid (PubChem CID 87855726) has the molecular formula C6H7F3O3 and a molecular weight of 184.11 g/mol. Its IUPAC name is 2-ethyl-2,4,4-trifluoro-3-oxobutanoic acid.

Molecular Properties

Compound Name2-ethyl-2,4,4-trifluoro-3-oxobutanoic acid
PubChem CID87855726
Molecular FormulaC6H7F3O3
Molecular Weight184.11 g/mol
Exact Mass184.03
IUPAC Name2-ethyl-2,4,4-trifluoro-3-oxobutanoic acid
SMILESCCC(F)(C(=O)O)C(=O)C(F)F
InChIInChI=1S/C6H7F3O3/c1-2-6(9,5(11)12)3(10)4(7)8/h4H,2H2,1H3,(H,11,12)
InChIKeyMLIZOTUQIIKYJL-UHFFFAOYSA-N
XLogP1.02
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.11
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-ethyl-2-fluoro-3-oxobutanoic acid
CID 87384982
2-benzoyl-2-fluorobutanoic acid
CID 57285727
2-fluoro-2-methylbutanoic acid
CID 11366977
(2S)-2-fluoro-2-methylbutanoic acid
CID 18651777
2-(difluoroamino)-2-fluoro-3-methylpentanoic acid
CID 87110660
2-(difluoromethyl)-2-methoxycarbonylbutanoic acid
CID 175694660
3-ethyl-2,2-difluoropentanoic acid
CID 53443922
ethanol;2,2,2-trifluoroacetic acid;hydrate
CID 18377865
ethylazanide;2,2,2-trifluoroacetic acid
CID 158033320
1,1,1,3,3-pentafluoropropan-2-yl 2,2-dimethylbutanoate
CID 58984108
2-methyl-2-(trifluoromethyl)butanoic acid;bis(yttrium)
CID 21063652
2,2,3,3-tetraethylbutanedioic acid
CID 23424098

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2,4,4-trifluoro-3-oxobutanoic acid?
The IUPAC name of 2-ethyl-2,4,4-trifluoro-3-oxobutanoic acid (CID 87855726) is 2-ethyl-2,4,4-trifluoro-3-oxobutanoic acid.
What is the SMILES notation for 2-ethyl-2,4,4-trifluoro-3-oxobutanoic acid?
The canonical SMILES for 2-ethyl-2,4,4-trifluoro-3-oxobutanoic acid is CCC(F)(C(=O)O)C(=O)C(F)F.
What is the InChIKey of 2-ethyl-2,4,4-trifluoro-3-oxobutanoic acid?
The InChIKey is MLIZOTUQIIKYJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7F3O3/c1-2-6(9,5(11)12)3(10)4(7)8/h4H,2H2,1H3,(H,11,12).
What are the key properties of 2-ethyl-2,4,4-trifluoro-3-oxobutanoic acid?
2-ethyl-2,4,4-trifluoro-3-oxobutanoic acid has a molecular weight of 184.11 g/mol, XLogP of 1.02, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2,4,4-trifluoro-3-oxobutanoic acid is sourced from PubChem (CID 87855726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).