dimethyl (Z)-2-[4-(trifluoromethyl)anilino]but-2-enedioate

C13H12F3NO4 — CID 51402174

IUPACdimethyl (Z)-2-[4-(trifluoromethyl)anilino]but-2-enedioate
SMILESCOC(=O)/C=C(\Nc1ccc(C(F)(F)F)cc1)C(=O)OC
InChIInChI=1S/C13H12F3NO4/c1-20-11(18)7-10(12(19)21-2)17-9-5-3-8(4-6-9)13(14,15)16/h3-7,17H,1-2H3/b10-7-
InChIKeyQRBIIAJFVJMRAY-YFHOEESVSA-N
MW303.24 g/mol
LogP2.35
Rot. Bonds4

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

dimethyl (Z)-2-[4-(trifluoromethyl)anilino]but-2-enedioate (PubChem CID 51402174) has the molecular formula C13H12F3NO4 and a molecular weight of 303.24 g/mol. Its IUPAC name is dimethyl (Z)-2-[4-(trifluoromethyl)anilino]but-2-enedioate.

Molecular Properties

Compound Namedimethyl (Z)-2-[4-(trifluoromethyl)anilino]but-2-enedioate
PubChem CID51402174
Molecular FormulaC13H12F3NO4
Molecular Weight303.24 g/mol
Exact Mass303.07
IUPAC Namedimethyl (Z)-2-[4-(trifluoromethyl)anilino]but-2-enedioate
SMILESCOC(=O)/C=C(\Nc1ccc(C(F)(F)F)cc1)C(=O)OC
InChIInChI=1S/C13H12F3NO4/c1-20-11(18)7-10(12(19)21-2)17-9-5-3-8(4-6-9)13(14,15)16/h3-7,17H,1-2H3/b10-7-
InChIKeyQRBIIAJFVJMRAY-YFHOEESVSA-N
XLogP2.35
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.24
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

dimethyl (E)-2-[4-(2,2,2-trifluoroethoxy)anilino]but-2-enedioate
CID 168568796
dimethyl 2-(4-chloroanilino)but-2-enedioate
CID 2799108
dimethyl (E)-2-[3-iodo-5-(trifluoromethyl)anilino]but-2-enedioate
CID 168567027
dimethyl (E)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]but-2-enedioate
CID 168570010
dimethyl (E)-2-[2-methylsulfanyl-5-(trifluoromethyl)anilino]but-2-enedioate
CID 168566846
dimethyl (E)-2-[4-cyano-3-(trifluoromethyl)anilino]but-2-enedioate
CID 168567327
dimethyl (E)-2-[2-(2,2,2-trifluoroethoxy)-5-(trifluoromethyl)anilino]but-2-enedioate
CID 168567392
dimethyl (E)-2-[2-(difluoromethoxy)-5-(trifluoromethyl)anilino]but-2-enedioate
CID 168567432
dimethyl 2-[4-(trifluoromethyl)phenyl]but-2-enedioate
CID 138972899
dimethyl (E)-2-(3-fluoro-4-hydroxyanilino)but-2-enedioate
CID 168566394
4-[[3-[4-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]phenyl]-3-oxopropanoyl]amino]benzoic acid
CID 168568509
dimethyl (Z)-2-(3,4-dichloroanilino)but-2-enedioate
CID 22301916

Frequently Asked Questions

What is the IUPAC name of dimethyl (Z)-2-[4-(trifluoromethyl)anilino]but-2-enedioate?
The IUPAC name of dimethyl (Z)-2-[4-(trifluoromethyl)anilino]but-2-enedioate (CID 51402174) is dimethyl (Z)-2-[4-(trifluoromethyl)anilino]but-2-enedioate.
What is the SMILES notation for dimethyl (Z)-2-[4-(trifluoromethyl)anilino]but-2-enedioate?
The canonical SMILES for dimethyl (Z)-2-[4-(trifluoromethyl)anilino]but-2-enedioate is COC(=O)/C=C(\Nc1ccc(C(F)(F)F)cc1)C(=O)OC.
What is the InChIKey of dimethyl (Z)-2-[4-(trifluoromethyl)anilino]but-2-enedioate?
The InChIKey is QRBIIAJFVJMRAY-YFHOEESVSA-N. The full InChI is InChI=1S/C13H12F3NO4/c1-20-11(18)7-10(12(19)21-2)17-9-5-3-8(4-6-9)13(14,15)16/h3-7,17H,1-2H3/b10-7-.
What are the key properties of dimethyl (Z)-2-[4-(trifluoromethyl)anilino]but-2-enedioate?
dimethyl (Z)-2-[4-(trifluoromethyl)anilino]but-2-enedioate has a molecular weight of 303.24 g/mol, XLogP of 2.35, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (Z)-2-[4-(trifluoromethyl)anilino]but-2-enedioate is sourced from PubChem (CID 51402174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).