ethyl (2S)-2-(3-chloro-4-methylphenoxy)-4,4,4-trifluoro-3-oxobutanoate

C13H12ClF3O4 — CID 125470254

IUPACethyl (2S)-2-(3-chloro-4-methylphenoxy)-4,4,4-trifluoro-3-oxobutanoate
SMILESCCOC(=O)[C@@H](Oc1ccc(C)c(Cl)c1)C(=O)C(F)(F)F
InChIInChI=1S/C13H12ClF3O4/c1-3-20-12(19)10(11(18)13(15,16)17)21-8-5-4-7(2)9(14)6-8/h4-6,10H,3H2,1-2H3/t10-/m0/s1
InChIKeySTLSEFOWLOAOMH-JTQLQIEISA-N
MW324.68 g/mol
LogP3.09
Rot. Bonds5

About ethyl (2S)-2-(3-chloro-4-methylphenoxy)-4,4,4-trifluoro-3-oxobutanoate

ethyl (2S)-2-(3-chloro-4-methylphenoxy)-4,4,4-trifluoro-3-oxobutanoate (PubChem CID 125470254) has the molecular formula C13H12ClF3O4 and a molecular weight of 324.68 g/mol. Its IUPAC name is ethyl (2S)-2-(3-chloro-4-methylphenoxy)-4,4,4-trifluoro-3-oxobutanoate.

Molecular Properties

Compound Nameethyl (2S)-2-(3-chloro-4-methylphenoxy)-4,4,4-trifluoro-3-oxobutanoate
PubChem CID125470254
Molecular FormulaC13H12ClF3O4
Molecular Weight324.68 g/mol
Exact Mass324.04
IUPAC Nameethyl (2S)-2-(3-chloro-4-methylphenoxy)-4,4,4-trifluoro-3-oxobutanoate
SMILESCCOC(=O)[C@@H](Oc1ccc(C)c(Cl)c1)C(=O)C(F)(F)F
InChIInChI=1S/C13H12ClF3O4/c1-3-20-12(19)10(11(18)13(15,16)17)21-8-5-4-7(2)9(14)6-8/h4-6,10H,3H2,1-2H3/t10-/m0/s1
InChIKeySTLSEFOWLOAOMH-JTQLQIEISA-N
XLogP3.09
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.68
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(3,4-dichlorophenoxy)-3-oxobutanoate
CID 18402082
ethyl (2R)-3-oxo-2-[4-(trifluoromethyl)phenoxy]butanoate
CID 98081765
(3-chloro-4-methylphenyl) carbamate
CID 18431892
(2R)-N-(3-chloro-4-methylphenyl)-2-(3,4-dimethylphenoxy)butanamide
CID 94015863
ethyl 2-(3-chloro-4-methylphenyl)-2-methylpropanoate
CID 105426730
dimethyl 2-(4-chloro-3-methylphenoxy)propanedioate
CID 94697757
ethyl 2-(3-chloro-4-methylphenyl)-2-oxoacetate
CID 24722247
ethyl 2-(3-chloro-4-methylanilino)-2-oxoacetate
CID 3368368
ethyl 2-chloro-4-propan-2-yloxybenzoate
CID 82551782
2-chloro-1,4-dimethylbenzene;propane;1,1,1-trifluoroethane
CID 142937628
2-(3-chloro-4-methylphenyl)-2-(ethylamino)acetamide
CID 106817617
ethyl (2R)-2-amino-4,4,4-trifluoro-3-oxobutanoate
CID 124559893

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-(3-chloro-4-methylphenoxy)-4,4,4-trifluoro-3-oxobutanoate?
The IUPAC name of ethyl (2S)-2-(3-chloro-4-methylphenoxy)-4,4,4-trifluoro-3-oxobutanoate (CID 125470254) is ethyl (2S)-2-(3-chloro-4-methylphenoxy)-4,4,4-trifluoro-3-oxobutanoate.
What is the SMILES notation for ethyl (2S)-2-(3-chloro-4-methylphenoxy)-4,4,4-trifluoro-3-oxobutanoate?
The canonical SMILES for ethyl (2S)-2-(3-chloro-4-methylphenoxy)-4,4,4-trifluoro-3-oxobutanoate is CCOC(=O)[C@@H](Oc1ccc(C)c(Cl)c1)C(=O)C(F)(F)F.
What is the InChIKey of ethyl (2S)-2-(3-chloro-4-methylphenoxy)-4,4,4-trifluoro-3-oxobutanoate?
The InChIKey is STLSEFOWLOAOMH-JTQLQIEISA-N. The full InChI is InChI=1S/C13H12ClF3O4/c1-3-20-12(19)10(11(18)13(15,16)17)21-8-5-4-7(2)9(14)6-8/h4-6,10H,3H2,1-2H3/t10-/m0/s1.
What are the key properties of ethyl (2S)-2-(3-chloro-4-methylphenoxy)-4,4,4-trifluoro-3-oxobutanoate?
ethyl (2S)-2-(3-chloro-4-methylphenoxy)-4,4,4-trifluoro-3-oxobutanoate has a molecular weight of 324.68 g/mol, XLogP of 3.09, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-(3-chloro-4-methylphenoxy)-4,4,4-trifluoro-3-oxobutanoate is sourced from PubChem (CID 125470254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).