dimethyl (E)-2-[4-(2,2,2-trifluoroethoxy)anilino]but-2-enedioate

C14H14F3NO5 — CID 168568796

IUPACdimethyl (E)-2-[4-(2,2,2-trifluoroethoxy)anilino]but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1ccc(OCC(F)(F)F)cc1)C(=O)OC
InChIInChI=1S/C14H14F3NO5/c1-21-12(19)7-11(13(20)22-2)18-9-3-5-10(6-4-9)23-8-14(15,16)17/h3-7,18H,8H2,1-2H3/b11-7+
InChIKeyFDCFKZULSDHLJS-YRNVUSSQSA-N
MW333.26 g/mol
LogP2.27
Rot. Bonds6

About dimethyl (E)-2-[4-(2,2,2-trifluoroethoxy)anilino]but-2-enedioate

dimethyl (E)-2-[4-(2,2,2-trifluoroethoxy)anilino]but-2-enedioate (PubChem CID 168568796) has the molecular formula C14H14F3NO5 and a molecular weight of 333.26 g/mol. Its IUPAC name is dimethyl (E)-2-[4-(2,2,2-trifluoroethoxy)anilino]but-2-enedioate.

Molecular Properties

Compound Namedimethyl (E)-2-[4-(2,2,2-trifluoroethoxy)anilino]but-2-enedioate
PubChem CID168568796
Molecular FormulaC14H14F3NO5
Molecular Weight333.26 g/mol
Exact Mass333.08
IUPAC Namedimethyl (E)-2-[4-(2,2,2-trifluoroethoxy)anilino]but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1ccc(OCC(F)(F)F)cc1)C(=O)OC
InChIInChI=1S/C14H14F3NO5/c1-21-12(19)7-11(13(20)22-2)18-9-3-5-10(6-4-9)23-8-14(15,16)17/h3-7,18H,8H2,1-2H3/b11-7+
InChIKeyFDCFKZULSDHLJS-YRNVUSSQSA-N
XLogP2.27
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.26
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze dimethyl (E)-2-[4-(2,2,2-trifluoroethoxy)anilino]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

Related Compounds

dimethyl (Z)-2-[4-(trifluoromethyl)anilino]but-2-enedioate
CID 51402174
dimethyl (E)-2-[4-(2-amino-2-oxoethoxy)anilino]but-2-enedioate
CID 168570210
dimethyl (E)-2-[4-[2-(diethylamino)ethoxy]anilino]but-2-enedioate
CID 168568093
dimethyl (E)-2-[2-(2,2,2-trifluoroethoxy)-5-(trifluoromethyl)anilino]but-2-enedioate
CID 168567392
dimethyl (E)-2-(4-pentan-3-yloxyanilino)but-2-enedioate
CID 168568896
dimethyl (E)-2-[4-[(4-ethoxyphenyl)sulfamoyl]anilino]but-2-enedioate
CID 168568435
dimethyl (E)-2-[4-(2,2-dimethylpropoxy)-3-fluoroanilino]but-2-enedioate
CID 168567999
5-[[4-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]phenoxy]methyl]furan-2-carboxylic acid
CID 168568312
dimethyl (E)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]but-2-enedioate
CID 168570010
4-[[3-[4-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]phenyl]-3-oxopropanoyl]amino]benzoic acid
CID 168568509
ethyl N-[4-(2,2,2-trifluoroethoxy)phenyl]carbamate
CID 60705257
dimethyl (E)-2-[4-[2-(dimethylamino)ethyl]anilino]but-2-enedioate
CID 168568822

Frequently Asked Questions

What is the IUPAC name of dimethyl (E)-2-[4-(2,2,2-trifluoroethoxy)anilino]but-2-enedioate?
The IUPAC name of dimethyl (E)-2-[4-(2,2,2-trifluoroethoxy)anilino]but-2-enedioate (CID 168568796) is dimethyl (E)-2-[4-(2,2,2-trifluoroethoxy)anilino]but-2-enedioate.
What is the SMILES notation for dimethyl (E)-2-[4-(2,2,2-trifluoroethoxy)anilino]but-2-enedioate?
The canonical SMILES for dimethyl (E)-2-[4-(2,2,2-trifluoroethoxy)anilino]but-2-enedioate is COC(=O)/C=C(/Nc1ccc(OCC(F)(F)F)cc1)C(=O)OC.
What is the InChIKey of dimethyl (E)-2-[4-(2,2,2-trifluoroethoxy)anilino]but-2-enedioate?
The InChIKey is FDCFKZULSDHLJS-YRNVUSSQSA-N. The full InChI is InChI=1S/C14H14F3NO5/c1-21-12(19)7-11(13(20)22-2)18-9-3-5-10(6-4-9)23-8-14(15,16)17/h3-7,18H,8H2,1-2H3/b11-7+.
What are the key properties of dimethyl (E)-2-[4-(2,2,2-trifluoroethoxy)anilino]but-2-enedioate?
dimethyl (E)-2-[4-(2,2,2-trifluoroethoxy)anilino]but-2-enedioate has a molecular weight of 333.26 g/mol, XLogP of 2.27, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (E)-2-[4-(2,2,2-trifluoroethoxy)anilino]but-2-enedioate is sourced from PubChem (CID 168568796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).