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

C7H7F3O4 — CID 90691327

IUPACethyl 4,4,4-trifluoro-2-formyl-3-oxobutanoate
SMILESCCOC(=O)C(C=O)C(=O)C(F)(F)F
InChIInChI=1S/C7H7F3O4/c1-2-14-6(13)4(3-11)5(12)7(8,9)10/h3-4H,2H2,1H3
InChIKeyZOIDNBGORZXEMF-UHFFFAOYSA-N
MW212.12 g/mol
LogP0.50
Rot. Bonds4

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

ethyl 4,4,4-trifluoro-2-formyl-3-oxobutanoate (PubChem CID 90691327) has the molecular formula C7H7F3O4 and a molecular weight of 212.12 g/mol. Its IUPAC name is ethyl 4,4,4-trifluoro-2-formyl-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 4,4,4-trifluoro-2-formyl-3-oxobutanoate
PubChem CID90691327
Molecular FormulaC7H7F3O4
Molecular Weight212.12 g/mol
Exact Mass212.03
IUPAC Nameethyl 4,4,4-trifluoro-2-formyl-3-oxobutanoate
SMILESCCOC(=O)C(C=O)C(=O)C(F)(F)F
InChIInChI=1S/C7H7F3O4/c1-2-14-6(13)4(3-11)5(12)7(8,9)10/h3-4H,2H2,1H3
InChIKeyZOIDNBGORZXEMF-UHFFFAOYSA-N
XLogP0.50
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.12
LogP ≤ 50.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2R)-2-amino-4,4,4-trifluoro-3-oxobutanoate
CID 124559893
diethyl 2-formyl-3-oxobutanedioate
CID 54233172
ethyl 2-(chloromethyl)-4,4,4-trifluoro-3-oxobutanoate
CID 171780439
ethyl 4,4,4-trifluoro-2-formylbutanoate
CID 10997959
ethyl (2S)-4-oxo-2-[(2,2,2-trifluoroacetyl)amino]butanoate
CID 13313510
ethyl 2-formyl-3,3-dimethylbutanoate
CID 90419513
ethyl 2-[(2,2,2-trifluoroacetyl)amino]propanoate
CID 14778327
ethyl (Z)-2-(2-chloroacetyl)-6,6,6-trifluoro-5-oxohex-3-enoate
CID 170661187
ethyl 3-hydroxy-2-[(2,2,2-trifluoroacetyl)amino]propanoate
CID 58448718
ethyl 2-hydroxy-3-methyl-4-oxo-2-(trifluoromethyl)butanoate
CID 11183768
ethyl (2R,3S)-2-hydroxy-3-methyl-4-oxo-2-(trifluoromethyl)butanoate
CID 93477356
diethyl 2,3-difluorobutanedioate
CID 12868425

Frequently Asked Questions

What is the IUPAC name of ethyl 4,4,4-trifluoro-2-formyl-3-oxobutanoate?
The IUPAC name of ethyl 4,4,4-trifluoro-2-formyl-3-oxobutanoate (CID 90691327) is ethyl 4,4,4-trifluoro-2-formyl-3-oxobutanoate.
What is the SMILES notation for ethyl 4,4,4-trifluoro-2-formyl-3-oxobutanoate?
The canonical SMILES for ethyl 4,4,4-trifluoro-2-formyl-3-oxobutanoate is CCOC(=O)C(C=O)C(=O)C(F)(F)F.
What is the InChIKey of ethyl 4,4,4-trifluoro-2-formyl-3-oxobutanoate?
The InChIKey is ZOIDNBGORZXEMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7F3O4/c1-2-14-6(13)4(3-11)5(12)7(8,9)10/h3-4H,2H2,1H3.
What are the key properties of ethyl 4,4,4-trifluoro-2-formyl-3-oxobutanoate?
ethyl 4,4,4-trifluoro-2-formyl-3-oxobutanoate has a molecular weight of 212.12 g/mol, XLogP of 0.50, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,4,4-trifluoro-2-formyl-3-oxobutanoate is sourced from PubChem (CID 90691327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).