dimethyl 2-[4-(trifluoromethyl)phenyl]but-2-enedioate

C13H11F3O4 — CID 138972899

IUPACdimethyl 2-[4-(trifluoromethyl)phenyl]but-2-enedioate
SMILESCOC(=O)C=C(C(=O)OC)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H11F3O4/c1-19-11(17)7-10(12(18)20-2)8-3-5-9(6-4-8)13(14,15)16/h3-7H,1-2H3
InChIKeyGTJPIRIJQCGDIM-UHFFFAOYSA-N
MW288.22 g/mol
LogP2.43
Rot. Bonds3

About dimethyl 2-[4-(trifluoromethyl)phenyl]but-2-enedioate

dimethyl 2-[4-(trifluoromethyl)phenyl]but-2-enedioate (PubChem CID 138972899) has the molecular formula C13H11F3O4 and a molecular weight of 288.22 g/mol. Its IUPAC name is dimethyl 2-[4-(trifluoromethyl)phenyl]but-2-enedioate.

Molecular Properties

Compound Namedimethyl 2-[4-(trifluoromethyl)phenyl]but-2-enedioate
PubChem CID138972899
Molecular FormulaC13H11F3O4
Molecular Weight288.22 g/mol
Exact Mass288.06
IUPAC Namedimethyl 2-[4-(trifluoromethyl)phenyl]but-2-enedioate
SMILESCOC(=O)C=C(C(=O)OC)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H11F3O4/c1-19-11(17)7-10(12(18)20-2)8-3-5-9(6-4-8)13(14,15)16/h3-7H,1-2H3
InChIKeyGTJPIRIJQCGDIM-UHFFFAOYSA-N
XLogP2.43
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.22
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze dimethyl 2-[4-(trifluoromethyl)phenyl]but-2-enedioate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[4-(trifluoromethyl)phenyl]but-2-enedioate?
The IUPAC name of dimethyl 2-[4-(trifluoromethyl)phenyl]but-2-enedioate (CID 138972899) is dimethyl 2-[4-(trifluoromethyl)phenyl]but-2-enedioate.
What is the SMILES notation for dimethyl 2-[4-(trifluoromethyl)phenyl]but-2-enedioate?
The canonical SMILES for dimethyl 2-[4-(trifluoromethyl)phenyl]but-2-enedioate is COC(=O)C=C(C(=O)OC)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of dimethyl 2-[4-(trifluoromethyl)phenyl]but-2-enedioate?
The InChIKey is GTJPIRIJQCGDIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3O4/c1-19-11(17)7-10(12(18)20-2)8-3-5-9(6-4-8)13(14,15)16/h3-7H,1-2H3.
What are the key properties of dimethyl 2-[4-(trifluoromethyl)phenyl]but-2-enedioate?
dimethyl 2-[4-(trifluoromethyl)phenyl]but-2-enedioate has a molecular weight of 288.22 g/mol, XLogP of 2.43, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[4-(trifluoromethyl)phenyl]but-2-enedioate is sourced from PubChem (CID 138972899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).