ethyl 2-(chloromethyl)-4,4,4-trifluoro-3-oxobutanoate

C7H8ClF3O3 — CID 171780439

IUPACethyl 2-(chloromethyl)-4,4,4-trifluoro-3-oxobutanoate
SMILESCCOC(=O)C(CCl)C(=O)C(F)(F)F
InChIInChI=1S/C7H8ClF3O3/c1-2-14-6(13)4(3-8)5(12)7(9,10)11/h4H,2-3H2,1H3
InChIKeyCKGACPXKHABGKZ-UHFFFAOYSA-N
MW232.58 g/mol
LogP1.54
Rot. Bonds4

About ethyl 2-(chloromethyl)-4,4,4-trifluoro-3-oxobutanoate

ethyl 2-(chloromethyl)-4,4,4-trifluoro-3-oxobutanoate (PubChem CID 171780439) has the molecular formula C7H8ClF3O3 and a molecular weight of 232.58 g/mol. Its IUPAC name is ethyl 2-(chloromethyl)-4,4,4-trifluoro-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 2-(chloromethyl)-4,4,4-trifluoro-3-oxobutanoate
PubChem CID171780439
Molecular FormulaC7H8ClF3O3
Molecular Weight232.58 g/mol
Exact Mass232.01
IUPAC Nameethyl 2-(chloromethyl)-4,4,4-trifluoro-3-oxobutanoate
SMILESCCOC(=O)C(CCl)C(=O)C(F)(F)F
InChIInChI=1S/C7H8ClF3O3/c1-2-14-6(13)4(3-8)5(12)7(9,10)11/h4H,2-3H2,1H3
InChIKeyCKGACPXKHABGKZ-UHFFFAOYSA-N
XLogP1.54
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.58
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 4-chloro-4-fluoro-3-oxobutanoate
CID 86163250
ethyl (2S)-2-chloro-4,4,4-trifluoro-2-methyl-3-oxobutanoate
CID 11543184
Ethyl 4-chloro-2,2-difluoro-3-oxobutanoate
CID 21265387
Ethyl 2,4-dichloro-4,4-difluoro-3-oxobutanoate
CID 22404719
Ethyl 2-chloro-4,4,4-trifluoro-2-methyl-3-oxobutanoate
CID 54192958
Ethyl 4-chloro-2,2,4-trifluoro-3-oxobutanoate
CID 87948222
1-Chloroethyl 4,4-difluoro-3-oxobutanoate
CID 141320670
Methyl 2-(chloromethyl)-4,4,4-trifluoro-3-oxobutanoate
CID 171780436
Tert-butyl 2-(chloromethyl)-4,4,4-trifluoro-3-oxobutanoate
CID 171780442
Ethyl 2-(chloromethyl)-2,4,4-trifluoro-3-oxobutanoate
CID 175565874
Methyl 2-(chloromethyl)-2,4,4-trifluoro-3-oxobutanoate
CID 175565878
Tert-butyl 2-(chloromethyl)-2,4,4-trifluoro-3-oxobutanoate
CID 175566254

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(chloromethyl)-4,4,4-trifluoro-3-oxobutanoate?
The IUPAC name of ethyl 2-(chloromethyl)-4,4,4-trifluoro-3-oxobutanoate (CID 171780439) is ethyl 2-(chloromethyl)-4,4,4-trifluoro-3-oxobutanoate.
What is the SMILES notation for ethyl 2-(chloromethyl)-4,4,4-trifluoro-3-oxobutanoate?
The canonical SMILES for ethyl 2-(chloromethyl)-4,4,4-trifluoro-3-oxobutanoate is CCOC(=O)C(CCl)C(=O)C(F)(F)F.
What is the InChIKey of ethyl 2-(chloromethyl)-4,4,4-trifluoro-3-oxobutanoate?
The InChIKey is CKGACPXKHABGKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8ClF3O3/c1-2-14-6(13)4(3-8)5(12)7(9,10)11/h4H,2-3H2,1H3.
What are the key properties of ethyl 2-(chloromethyl)-4,4,4-trifluoro-3-oxobutanoate?
ethyl 2-(chloromethyl)-4,4,4-trifluoro-3-oxobutanoate has a molecular weight of 232.58 g/mol, XLogP of 1.54, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(chloromethyl)-4,4,4-trifluoro-3-oxobutanoate is sourced from PubChem (CID 171780439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).