dimethyl (E)-2-[4-cyano-3-(trifluoromethyl)anilino]but-2-enedioate

C14H11F3N2O4 — CID 168567327

IUPACdimethyl (E)-2-[4-cyano-3-(trifluoromethyl)anilino]but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1ccc(C#N)c(C(F)(F)F)c1)C(=O)OC
InChIInChI=1S/C14H11F3N2O4/c1-22-12(20)6-11(13(21)23-2)19-9-4-3-8(7-18)10(5-9)14(15,16)17/h3-6,19H,1-2H3/b11-6+
InChIKeyLFLCQOZIFKWWAM-IZZDOVSWSA-N
MW328.25 g/mol
LogP2.22
Rot. Bonds4

About dimethyl (E)-2-[4-cyano-3-(trifluoromethyl)anilino]but-2-enedioate

dimethyl (E)-2-[4-cyano-3-(trifluoromethyl)anilino]but-2-enedioate (PubChem CID 168567327) has the molecular formula C14H11F3N2O4 and a molecular weight of 328.25 g/mol. Its IUPAC name is dimethyl (E)-2-[4-cyano-3-(trifluoromethyl)anilino]but-2-enedioate.

Molecular Properties

Compound Namedimethyl (E)-2-[4-cyano-3-(trifluoromethyl)anilino]but-2-enedioate
PubChem CID168567327
Molecular FormulaC14H11F3N2O4
Molecular Weight328.25 g/mol
Exact Mass328.07
IUPAC Namedimethyl (E)-2-[4-cyano-3-(trifluoromethyl)anilino]but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1ccc(C#N)c(C(F)(F)F)c1)C(=O)OC
InChIInChI=1S/C14H11F3N2O4/c1-22-12(20)6-11(13(21)23-2)19-9-4-3-8(7-18)10(5-9)14(15,16)17/h3-6,19H,1-2H3/b11-6+
InChIKeyLFLCQOZIFKWWAM-IZZDOVSWSA-N
XLogP2.22
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.25
LogP ≤ 52.22
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-cyano-3-(trifluoromethyl)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

N-[4-cyano-3-(trifluoromethyl)phenyl]-3-methylbut-2-enamide
CID 169069663
dimethyl (Z)-2-[4-(trifluoromethyl)anilino]but-2-enedioate
CID 51402174
dimethyl (E)-2-(4-ethynyl-3-fluoroanilino)but-2-enedioate
CID 168570256
3-[4-cyano-3-(trifluoromethyl)anilino]-3-oxopropanoic acid
CID 65484763
dimethyl (E)-2-[4-(4-methylpiperazine-1-carbonyl)-3-(trifluoromethyl)anilino]but-2-enedioate
CID 168569868
2-[4-cyano-3-(trifluoromethyl)anilino]-3-methoxypropanoic acid
CID 81078330
dimethyl (E)-2-[4-nitro-2-(trifluoromethyl)anilino]but-2-enedioate
CID 168565889
(E)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluorophenyl)but-2-enamide
CID 156842002
dimethyl (E)-2-[3-cyano-4-(3-methylpiperidin-1-yl)anilino]but-2-enedioate
CID 168568582
dimethyl (E)-2-(3-fluoro-4-hydroxyanilino)but-2-enedioate
CID 168566394
N-[4-cyano-3-(trifluoromethyl)phenyl]-4-hydroxybutanamide
CID 79193474
dimethyl (E)-2-[4-(2,2,2-trifluoroethoxy)anilino]but-2-enedioate
CID 168568796

Frequently Asked Questions

What is the IUPAC name of dimethyl (E)-2-[4-cyano-3-(trifluoromethyl)anilino]but-2-enedioate?
The IUPAC name of dimethyl (E)-2-[4-cyano-3-(trifluoromethyl)anilino]but-2-enedioate (CID 168567327) is dimethyl (E)-2-[4-cyano-3-(trifluoromethyl)anilino]but-2-enedioate.
What is the SMILES notation for dimethyl (E)-2-[4-cyano-3-(trifluoromethyl)anilino]but-2-enedioate?
The canonical SMILES for dimethyl (E)-2-[4-cyano-3-(trifluoromethyl)anilino]but-2-enedioate is COC(=O)/C=C(/Nc1ccc(C#N)c(C(F)(F)F)c1)C(=O)OC.
What is the InChIKey of dimethyl (E)-2-[4-cyano-3-(trifluoromethyl)anilino]but-2-enedioate?
The InChIKey is LFLCQOZIFKWWAM-IZZDOVSWSA-N. The full InChI is InChI=1S/C14H11F3N2O4/c1-22-12(20)6-11(13(21)23-2)19-9-4-3-8(7-18)10(5-9)14(15,16)17/h3-6,19H,1-2H3/b11-6+.
What are the key properties of dimethyl (E)-2-[4-cyano-3-(trifluoromethyl)anilino]but-2-enedioate?
dimethyl (E)-2-[4-cyano-3-(trifluoromethyl)anilino]but-2-enedioate has a molecular weight of 328.25 g/mol, XLogP of 2.22, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (E)-2-[4-cyano-3-(trifluoromethyl)anilino]but-2-enedioate is sourced from PubChem (CID 168567327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).