ethyl 2-chloro-3-oxo-3-[2-(trifluoromethyl)phenyl]propanoate

C12H10ClF3O3 — CID 86649590

IUPACethyl 2-chloro-3-oxo-3-[2-(trifluoromethyl)phenyl]propanoate
SMILESCCOC(=O)C(Cl)C(=O)c1ccccc1C(F)(F)F
InChIInChI=1S/C12H10ClF3O3/c1-2-19-11(18)9(13)10(17)7-5-3-4-6-8(7)12(14,15)16/h3-6,9H,2H2,1H3
InChIKeySGZFTQSNHBRZOX-UHFFFAOYSA-N
MW294.66 g/mol
LogP3.06
Rot. Bonds4

About ethyl 2-chloro-3-oxo-3-[2-(trifluoromethyl)phenyl]propanoate

ethyl 2-chloro-3-oxo-3-[2-(trifluoromethyl)phenyl]propanoate (PubChem CID 86649590) has the molecular formula C12H10ClF3O3 and a molecular weight of 294.66 g/mol. Its IUPAC name is ethyl 2-chloro-3-oxo-3-[2-(trifluoromethyl)phenyl]propanoate.

Molecular Properties

Compound Nameethyl 2-chloro-3-oxo-3-[2-(trifluoromethyl)phenyl]propanoate
PubChem CID86649590
Molecular FormulaC12H10ClF3O3
Molecular Weight294.66 g/mol
Exact Mass294.03
IUPAC Nameethyl 2-chloro-3-oxo-3-[2-(trifluoromethyl)phenyl]propanoate
SMILESCCOC(=O)C(Cl)C(=O)c1ccccc1C(F)(F)F
InChIInChI=1S/C12H10ClF3O3/c1-2-19-11(18)9(13)10(17)7-5-3-4-6-8(7)12(14,15)16/h3-6,9H,2H2,1H3
InChIKeySGZFTQSNHBRZOX-UHFFFAOYSA-N
XLogP3.06
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.66
LogP ≤ 53.06
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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-chloro-3-oxo-3-[2-(trifluoromethyl)phenyl]propanoate?
The IUPAC name of ethyl 2-chloro-3-oxo-3-[2-(trifluoromethyl)phenyl]propanoate (CID 86649590) is ethyl 2-chloro-3-oxo-3-[2-(trifluoromethyl)phenyl]propanoate.
What is the SMILES notation for ethyl 2-chloro-3-oxo-3-[2-(trifluoromethyl)phenyl]propanoate?
The canonical SMILES for ethyl 2-chloro-3-oxo-3-[2-(trifluoromethyl)phenyl]propanoate is CCOC(=O)C(Cl)C(=O)c1ccccc1C(F)(F)F.
What is the InChIKey of ethyl 2-chloro-3-oxo-3-[2-(trifluoromethyl)phenyl]propanoate?
The InChIKey is SGZFTQSNHBRZOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClF3O3/c1-2-19-11(18)9(13)10(17)7-5-3-4-6-8(7)12(14,15)16/h3-6,9H,2H2,1H3.
What are the key properties of ethyl 2-chloro-3-oxo-3-[2-(trifluoromethyl)phenyl]propanoate?
ethyl 2-chloro-3-oxo-3-[2-(trifluoromethyl)phenyl]propanoate has a molecular weight of 294.66 g/mol, XLogP of 3.06, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-chloro-3-oxo-3-[2-(trifluoromethyl)phenyl]propanoate is sourced from PubChem (CID 86649590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).