diethyl 2-[3-(trifluoromethyl)phenyl]propanedioate

C14H15F3O4 — CID 2782661

IUPACdiethyl 2-[3-(trifluoromethyl)phenyl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C14H15F3O4/c1-3-20-12(18)11(13(19)21-4-2)9-6-5-7-10(8-9)14(15,16)17/h5-8,11H,3-4H2,1-2H3
InChIKeyXUVNJTKVYGCXEY-UHFFFAOYSA-N
MW304.26 g/mol
LogP2.92
Rot. Bonds5

About diethyl 2-[3-(trifluoromethyl)phenyl]propanedioate

diethyl 2-[3-(trifluoromethyl)phenyl]propanedioate (PubChem CID 2782661) has the molecular formula C14H15F3O4 and a molecular weight of 304.26 g/mol. Its IUPAC name is diethyl 2-[3-(trifluoromethyl)phenyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[3-(trifluoromethyl)phenyl]propanedioate
PubChem CID2782661
Molecular FormulaC14H15F3O4
Molecular Weight304.26 g/mol
Exact Mass304.09
IUPAC Namediethyl 2-[3-(trifluoromethyl)phenyl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C14H15F3O4/c1-3-20-12(18)11(13(19)21-4-2)9-6-5-7-10(8-9)14(15,16)17/h5-8,11H,3-4H2,1-2H3
InChIKeyXUVNJTKVYGCXEY-UHFFFAOYSA-N
XLogP2.92
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.26
LogP ≤ 52.92
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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Frequently Asked Questions

What is the IUPAC name of diethyl 2-[3-(trifluoromethyl)phenyl]propanedioate?
The IUPAC name of diethyl 2-[3-(trifluoromethyl)phenyl]propanedioate (CID 2782661) is diethyl 2-[3-(trifluoromethyl)phenyl]propanedioate.
What is the SMILES notation for diethyl 2-[3-(trifluoromethyl)phenyl]propanedioate?
The canonical SMILES for diethyl 2-[3-(trifluoromethyl)phenyl]propanedioate is CCOC(=O)C(C(=O)OCC)c1cccc(C(F)(F)F)c1.
What is the InChIKey of diethyl 2-[3-(trifluoromethyl)phenyl]propanedioate?
The InChIKey is XUVNJTKVYGCXEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3O4/c1-3-20-12(18)11(13(19)21-4-2)9-6-5-7-10(8-9)14(15,16)17/h5-8,11H,3-4H2,1-2H3.
What are the key properties of diethyl 2-[3-(trifluoromethyl)phenyl]propanedioate?
diethyl 2-[3-(trifluoromethyl)phenyl]propanedioate has a molecular weight of 304.26 g/mol, XLogP of 2.92, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[3-(trifluoromethyl)phenyl]propanedioate is sourced from PubChem (CID 2782661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).