ethyl (2R)-3-oxo-2-[4-(trifluoromethyl)phenoxy]butanoate

C13H13F3O4 — CID 98081765

IUPACethyl (2R)-3-oxo-2-[4-(trifluoromethyl)phenoxy]butanoate
SMILESCCOC(=O)[C@H](Oc1ccc(C(F)(F)F)cc1)C(C)=O
InChIInChI=1S/C13H13F3O4/c1-3-19-12(18)11(8(2)17)20-10-6-4-9(5-7-10)13(14,15)16/h4-7,11H,3H2,1-2H3/t11-/m1/s1
InChIKeyCHYUCOCSYIFYCK-LLVKDONJSA-N
MW290.24 g/mol
LogP2.60
Rot. Bonds5

About ethyl (2R)-3-oxo-2-[4-(trifluoromethyl)phenoxy]butanoate

ethyl (2R)-3-oxo-2-[4-(trifluoromethyl)phenoxy]butanoate (PubChem CID 98081765) has the molecular formula C13H13F3O4 and a molecular weight of 290.24 g/mol. Its IUPAC name is ethyl (2R)-3-oxo-2-[4-(trifluoromethyl)phenoxy]butanoate.

Molecular Properties

Compound Nameethyl (2R)-3-oxo-2-[4-(trifluoromethyl)phenoxy]butanoate
PubChem CID98081765
Molecular FormulaC13H13F3O4
Molecular Weight290.24 g/mol
Exact Mass290.08
IUPAC Nameethyl (2R)-3-oxo-2-[4-(trifluoromethyl)phenoxy]butanoate
SMILESCCOC(=O)[C@H](Oc1ccc(C(F)(F)F)cc1)C(C)=O
InChIInChI=1S/C13H13F3O4/c1-3-19-12(18)11(8(2)17)20-10-6-4-9(5-7-10)13(14,15)16/h4-7,11H,3H2,1-2H3/t11-/m1/s1
InChIKeyCHYUCOCSYIFYCK-LLVKDONJSA-N
XLogP2.60
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.24
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl (2R)-3-oxo-2-[4-(trifluoromethyl)phenoxy]butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl (4R)-2-acetyl-3-oxo-4-[4-[4-(trifluoromethyl)phenoxy]phenoxy]pentanoate
CID 54009826
ethyl 2-(3,4-dichlorophenoxy)-3-oxobutanoate
CID 18402082
ethyl 2-amino-3-[4-(trifluoromethyl)phenyl]propanoate
CID 3372676
ethyl 2-methyl-3-oxo-3-[4-(trifluoromethyl)phenyl]propanoate
CID 129319443
butyl (2R)-2-[4-(trifluoromethyl)phenoxy]propanoate
CID 102301970
4-methyl-2-[4-(trifluoromethyl)phenoxy]pentanoic acid
CID 114282426
2-[4-(trifluoromethyl)phenoxy]pentanehydrazide
CID 83047631
2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]pentanoic acid
CID 12906025
ethyl 3-amino-4-[4-[4-(trifluoromethyl)phenoxy]phenoxy]pentanoate
CID 13477880
2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanamide
CID 12905997
ethyl (3S)-3-amino-2-fluoro-3-[4-(trifluoromethyl)phenyl]propanoate
CID 171245908
ethyl 3-oxo-2-[4-(pyridin-3-ylmethyl)phenoxy]butanoate
CID 70479044

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-3-oxo-2-[4-(trifluoromethyl)phenoxy]butanoate?
The IUPAC name of ethyl (2R)-3-oxo-2-[4-(trifluoromethyl)phenoxy]butanoate (CID 98081765) is ethyl (2R)-3-oxo-2-[4-(trifluoromethyl)phenoxy]butanoate.
What is the SMILES notation for ethyl (2R)-3-oxo-2-[4-(trifluoromethyl)phenoxy]butanoate?
The canonical SMILES for ethyl (2R)-3-oxo-2-[4-(trifluoromethyl)phenoxy]butanoate is CCOC(=O)[C@H](Oc1ccc(C(F)(F)F)cc1)C(C)=O.
What is the InChIKey of ethyl (2R)-3-oxo-2-[4-(trifluoromethyl)phenoxy]butanoate?
The InChIKey is CHYUCOCSYIFYCK-LLVKDONJSA-N. The full InChI is InChI=1S/C13H13F3O4/c1-3-19-12(18)11(8(2)17)20-10-6-4-9(5-7-10)13(14,15)16/h4-7,11H,3H2,1-2H3/t11-/m1/s1.
What are the key properties of ethyl (2R)-3-oxo-2-[4-(trifluoromethyl)phenoxy]butanoate?
ethyl (2R)-3-oxo-2-[4-(trifluoromethyl)phenoxy]butanoate has a molecular weight of 290.24 g/mol, XLogP of 2.60, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-3-oxo-2-[4-(trifluoromethyl)phenoxy]butanoate is sourced from PubChem (CID 98081765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).