ethyl 3-(2-chloro-3,4,5-trifluoro-6-methylphenyl)-3-oxopropanoate

C12H10ClF3O3 — CID 121002249

IUPACethyl 3-(2-chloro-3,4,5-trifluoro-6-methylphenyl)-3-oxopropanoate
SMILESCCOC(=O)CC(=O)c1c(C)c(F)c(F)c(F)c1Cl
InChIInChI=1S/C12H10ClF3O3/c1-3-19-7(18)4-6(17)8-5(2)10(14)12(16)11(15)9(8)13/h3-4H2,1-2H3
InChIKeyXYWXGPDFJKYDEG-UHFFFAOYSA-N
MW294.66 g/mol
LogP3.20
Rot. Bonds4

About ethyl 3-(2-chloro-3,4,5-trifluoro-6-methylphenyl)-3-oxopropanoate

ethyl 3-(2-chloro-3,4,5-trifluoro-6-methylphenyl)-3-oxopropanoate (PubChem CID 121002249) has the molecular formula C12H10ClF3O3 and a molecular weight of 294.66 g/mol. Its IUPAC name is ethyl 3-(2-chloro-3,4,5-trifluoro-6-methylphenyl)-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-(2-chloro-3,4,5-trifluoro-6-methylphenyl)-3-oxopropanoate
PubChem CID121002249
Molecular FormulaC12H10ClF3O3
Molecular Weight294.66 g/mol
Exact Mass294.03
IUPAC Nameethyl 3-(2-chloro-3,4,5-trifluoro-6-methylphenyl)-3-oxopropanoate
SMILESCCOC(=O)CC(=O)c1c(C)c(F)c(F)c(F)c1Cl
InChIInChI=1S/C12H10ClF3O3/c1-3-19-7(18)4-6(17)8-5(2)10(14)12(16)11(15)9(8)13/h3-4H2,1-2H3
InChIKeyXYWXGPDFJKYDEG-UHFFFAOYSA-N
XLogP3.20
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 ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-(2,5-dichloro-3,4,6-trifluorophenyl)-3-oxopropanoate
CID 54482311
ethyl 3-(5-chloro-2,4-difluorophenyl)-3-oxopropanoate
CID 156848780
ethyl 3-(2-fluoro-6-methoxyphenyl)-3-oxopropanoate
CID 67112522
ethyl 3-(2,5-difluoro-4-iodo-3-methylphenyl)-3-oxopropanoate
CID 91827957
2-chloro-3,4,6-trifluoro-5-methylbenzoyl chloride
CID 10776597
ethyl 3-(4-fluorophenyl)-3-oxopropanoate;propane
CID 174275035
diethyl propanedioate;titanium
CID 174779178
ethyl 3-[2-fluoro-6-(trifluoromethyl)phenyl]-3-oxopropanoate
CID 83403472
diethyl propanedioate;ethane
CID 123991095
ethyl 2-(4-chloro-3-fluoro-2-methylphenyl)acetate
CID 171030020
ethyl 2,6-dichloro-5-fluoro-4-methylpyridine-3-carboxylate
CID 23364517
ethyl 3-[3-[(3-chloro-2-fluorophenyl)methyl]-2,6-dimethoxyphenyl]-3-oxopropanoate
CID 174565430

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-chloro-3,4,5-trifluoro-6-methylphenyl)-3-oxopropanoate?
The IUPAC name of ethyl 3-(2-chloro-3,4,5-trifluoro-6-methylphenyl)-3-oxopropanoate (CID 121002249) is ethyl 3-(2-chloro-3,4,5-trifluoro-6-methylphenyl)-3-oxopropanoate.
What is the SMILES notation for ethyl 3-(2-chloro-3,4,5-trifluoro-6-methylphenyl)-3-oxopropanoate?
The canonical SMILES for ethyl 3-(2-chloro-3,4,5-trifluoro-6-methylphenyl)-3-oxopropanoate is CCOC(=O)CC(=O)c1c(C)c(F)c(F)c(F)c1Cl.
What is the InChIKey of ethyl 3-(2-chloro-3,4,5-trifluoro-6-methylphenyl)-3-oxopropanoate?
The InChIKey is XYWXGPDFJKYDEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClF3O3/c1-3-19-7(18)4-6(17)8-5(2)10(14)12(16)11(15)9(8)13/h3-4H2,1-2H3.
What are the key properties of ethyl 3-(2-chloro-3,4,5-trifluoro-6-methylphenyl)-3-oxopropanoate?
ethyl 3-(2-chloro-3,4,5-trifluoro-6-methylphenyl)-3-oxopropanoate has a molecular weight of 294.66 g/mol, XLogP of 3.20, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2-chloro-3,4,5-trifluoro-6-methylphenyl)-3-oxopropanoate is sourced from PubChem (CID 121002249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).