dimethyl (E)-2-[2,4-dibromo-6-(trifluoromethoxy)anilino]but-2-enedioate

C13H10Br2F3NO5 — CID 168568738

IUPACdimethyl (E)-2-[2,4-dibromo-6-(trifluoromethoxy)anilino]but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1c(Br)cc(Br)cc1OC(F)(F)F)C(=O)OC
InChIInChI=1S/C13H10Br2F3NO5/c1-22-10(20)5-8(12(21)23-2)19-11-7(15)3-6(14)4-9(11)24-13(16,17)18/h3-5,19H,1-2H3/b8-5+
InChIKeyCLRXBKZBBTZBGQ-VMPITWQZSA-N
MW477.03 g/mol
LogP3.75
Rot. Bonds5

About dimethyl (E)-2-[2,4-dibromo-6-(trifluoromethoxy)anilino]but-2-enedioate

dimethyl (E)-2-[2,4-dibromo-6-(trifluoromethoxy)anilino]but-2-enedioate (PubChem CID 168568738) has the molecular formula C13H10Br2F3NO5 and a molecular weight of 477.03 g/mol. Its IUPAC name is dimethyl (E)-2-[2,4-dibromo-6-(trifluoromethoxy)anilino]but-2-enedioate.

Molecular Properties

Compound Namedimethyl (E)-2-[2,4-dibromo-6-(trifluoromethoxy)anilino]but-2-enedioate
PubChem CID168568738
Molecular FormulaC13H10Br2F3NO5
Molecular Weight477.03 g/mol
Exact Mass474.89
IUPAC Namedimethyl (E)-2-[2,4-dibromo-6-(trifluoromethoxy)anilino]but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1c(Br)cc(Br)cc1OC(F)(F)F)C(=O)OC
InChIInChI=1S/C13H10Br2F3NO5/c1-22-10(20)5-8(12(21)23-2)19-11-7(15)3-6(14)4-9(11)24-13(16,17)18/h3-5,19H,1-2H3/b8-5+
InChIKeyCLRXBKZBBTZBGQ-VMPITWQZSA-N
XLogP3.75
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.03
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

dimethyl (E)-2-[4-iodo-2-nitro-6-(trifluoromethoxy)anilino]but-2-enedioate
CID 168567920
dimethyl (E)-2-(4,6-dibromo-2,3-dimethylanilino)but-2-enedioate
CID 168566168
dimethyl (E)-2-(2,6-dibromo-3,4-difluoroanilino)but-2-enedioate
CID 168566121
dimethyl (E)-2-[4-bromo-2-(hydroxymethyl)-6-methoxyanilino]but-2-enedioate
CID 168569669
dimethyl (E)-2-(2-bromo-4,6-dichloroanilino)but-2-enedioate
CID 168566178
dimethyl (E)-2-[2-bromo-4,5-bis(trifluoromethyl)anilino]but-2-enedioate
CID 168568026
dimethyl (E)-2-(2,6-dibromo-4-cyclohexylanilino)but-2-enedioate
CID 168567777
dimethyl (E)-2-(2,6-difluoro-4-methylanilino)but-2-enedioate
CID 168569894
dimethyl (E)-2-(4-fluoro-2,6-dimethylanilino)but-2-enedioate
CID 168569489
dimethyl (E)-2-(4-bromo-3-methoxyanilino)but-2-enedioate
CID 168570185
dimethyl (E)-2-[2,6-dichloro-4-(trifluoromethylsulfanyl)anilino]but-2-enedioate
CID 168567686
dimethyl (E)-2-(2-bromo-4-fluoro-5-methylanilino)but-2-enedioate
CID 168566987

Frequently Asked Questions

What is the IUPAC name of dimethyl (E)-2-[2,4-dibromo-6-(trifluoromethoxy)anilino]but-2-enedioate?
The IUPAC name of dimethyl (E)-2-[2,4-dibromo-6-(trifluoromethoxy)anilino]but-2-enedioate (CID 168568738) is dimethyl (E)-2-[2,4-dibromo-6-(trifluoromethoxy)anilino]but-2-enedioate.
What is the SMILES notation for dimethyl (E)-2-[2,4-dibromo-6-(trifluoromethoxy)anilino]but-2-enedioate?
The canonical SMILES for dimethyl (E)-2-[2,4-dibromo-6-(trifluoromethoxy)anilino]but-2-enedioate is COC(=O)/C=C(/Nc1c(Br)cc(Br)cc1OC(F)(F)F)C(=O)OC.
What is the InChIKey of dimethyl (E)-2-[2,4-dibromo-6-(trifluoromethoxy)anilino]but-2-enedioate?
The InChIKey is CLRXBKZBBTZBGQ-VMPITWQZSA-N. The full InChI is InChI=1S/C13H10Br2F3NO5/c1-22-10(20)5-8(12(21)23-2)19-11-7(15)3-6(14)4-9(11)24-13(16,17)18/h3-5,19H,1-2H3/b8-5+.
What are the key properties of dimethyl (E)-2-[2,4-dibromo-6-(trifluoromethoxy)anilino]but-2-enedioate?
dimethyl (E)-2-[2,4-dibromo-6-(trifluoromethoxy)anilino]but-2-enedioate has a molecular weight of 477.03 g/mol, XLogP of 3.75, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (E)-2-[2,4-dibromo-6-(trifluoromethoxy)anilino]but-2-enedioate is sourced from PubChem (CID 168568738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).