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

C6H6ClF3O3 — CID 14639388

IUPACethyl 4-chloro-2,4,4-trifluoro-3-oxobutanoate
SMILESCCOC(=O)C(F)C(=O)C(F)(F)Cl
InChIInChI=1S/C6H6ClF3O3/c1-2-13-5(12)3(8)4(11)6(7,9)10/h3H,2H2,1H3
InChIKeyJASJHISMGCENJR-UHFFFAOYSA-N
MW218.56 g/mol
LogP1.29
Rot. Bonds4

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

ethyl 4-chloro-2,4,4-trifluoro-3-oxobutanoate (PubChem CID 14639388) has the molecular formula C6H6ClF3O3 and a molecular weight of 218.56 g/mol. Its IUPAC name is ethyl 4-chloro-2,4,4-trifluoro-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-chloro-2,4,4-trifluoro-3-oxobutanoate
PubChem CID14639388
Molecular FormulaC6H6ClF3O3
Molecular Weight218.56 g/mol
Exact Mass218.00
IUPAC Nameethyl 4-chloro-2,4,4-trifluoro-3-oxobutanoate
SMILESCCOC(=O)C(F)C(=O)C(F)(F)Cl
InChIInChI=1S/C6H6ClF3O3/c1-2-13-5(12)3(8)4(11)6(7,9)10/h3H,2H2,1H3
InChIKeyJASJHISMGCENJR-UHFFFAOYSA-N
XLogP1.29
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.56
LogP ≤ 51.29
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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Frequently Asked Questions

What is the IUPAC name of ethyl 4-chloro-2,4,4-trifluoro-3-oxobutanoate?
The IUPAC name of ethyl 4-chloro-2,4,4-trifluoro-3-oxobutanoate (CID 14639388) is ethyl 4-chloro-2,4,4-trifluoro-3-oxobutanoate.
What is the SMILES notation for ethyl 4-chloro-2,4,4-trifluoro-3-oxobutanoate?
The canonical SMILES for ethyl 4-chloro-2,4,4-trifluoro-3-oxobutanoate is CCOC(=O)C(F)C(=O)C(F)(F)Cl.
What is the InChIKey of ethyl 4-chloro-2,4,4-trifluoro-3-oxobutanoate?
The InChIKey is JASJHISMGCENJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6ClF3O3/c1-2-13-5(12)3(8)4(11)6(7,9)10/h3H,2H2,1H3.
What are the key properties of ethyl 4-chloro-2,4,4-trifluoro-3-oxobutanoate?
ethyl 4-chloro-2,4,4-trifluoro-3-oxobutanoate has a molecular weight of 218.56 g/mol, XLogP of 1.29, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-chloro-2,4,4-trifluoro-3-oxobutanoate is sourced from PubChem (CID 14639388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).