ethyl 4,4,4-trifluoro-2-methyl-3-oxobutanoate

C7H9F3O3 — CID 2737204

IUPACethyl 4,4,4-trifluoro-2-methyl-3-oxobutanoate
SMILESCCOC(=O)C(C)C(=O)C(F)(F)F
InChIInChI=1S/C7H9F3O3/c1-3-13-6(12)4(2)5(11)7(8,9)10/h4H,3H2,1-2H3
InChIKeyYLRGPBKEZVHOAW-UHFFFAOYSA-N
MW198.14 g/mol
LogP1.32
Rot. Bonds3

About ethyl 4,4,4-trifluoro-2-methyl-3-oxobutanoate

ethyl 4,4,4-trifluoro-2-methyl-3-oxobutanoate (PubChem CID 2737204) has the molecular formula C7H9F3O3 and a molecular weight of 198.14 g/mol. Its IUPAC name is ethyl 4,4,4-trifluoro-2-methyl-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 4,4,4-trifluoro-2-methyl-3-oxobutanoate
PubChem CID2737204
Molecular FormulaC7H9F3O3
Molecular Weight198.14 g/mol
Exact Mass198.05
IUPAC Nameethyl 4,4,4-trifluoro-2-methyl-3-oxobutanoate
SMILESCCOC(=O)C(C)C(=O)C(F)(F)F
InChIInChI=1S/C7H9F3O3/c1-3-13-6(12)4(2)5(11)7(8,9)10/h4H,3H2,1-2H3
InChIKeyYLRGPBKEZVHOAW-UHFFFAOYSA-N
XLogP1.32
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.14
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4,4,4-trifluoro-2-methyl-3-oxobutanoate?
The IUPAC name of ethyl 4,4,4-trifluoro-2-methyl-3-oxobutanoate (CID 2737204) is ethyl 4,4,4-trifluoro-2-methyl-3-oxobutanoate.
What is the SMILES notation for ethyl 4,4,4-trifluoro-2-methyl-3-oxobutanoate?
The canonical SMILES for ethyl 4,4,4-trifluoro-2-methyl-3-oxobutanoate is CCOC(=O)C(C)C(=O)C(F)(F)F.
What is the InChIKey of ethyl 4,4,4-trifluoro-2-methyl-3-oxobutanoate?
The InChIKey is YLRGPBKEZVHOAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9F3O3/c1-3-13-6(12)4(2)5(11)7(8,9)10/h4H,3H2,1-2H3.
What are the key properties of ethyl 4,4,4-trifluoro-2-methyl-3-oxobutanoate?
ethyl 4,4,4-trifluoro-2-methyl-3-oxobutanoate has a molecular weight of 198.14 g/mol, XLogP of 1.32, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,4,4-trifluoro-2-methyl-3-oxobutanoate is sourced from PubChem (CID 2737204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).