dimethyl (E)-2-(2,6-dibromo-3,4-difluoroanilino)but-2-enedioate

C12H9Br2F2NO4 — CID 168566121

IUPACdimethyl (E)-2-(2,6-dibromo-3,4-difluoroanilino)but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1c(Br)cc(F)c(F)c1Br)C(=O)OC
InChIInChI=1S/C12H9Br2F2NO4/c1-20-8(18)4-7(12(19)21-2)17-11-5(13)3-6(15)10(16)9(11)14/h3-4,17H,1-2H3/b7-4+
InChIKeyXGLRCCOTKBOKHP-QPJJXVBHSA-N
MW429.01 g/mol
LogP3.13
Rot. Bonds4

About dimethyl (E)-2-(2,6-dibromo-3,4-difluoroanilino)but-2-enedioate

dimethyl (E)-2-(2,6-dibromo-3,4-difluoroanilino)but-2-enedioate (PubChem CID 168566121) has the molecular formula C12H9Br2F2NO4 and a molecular weight of 429.01 g/mol. Its IUPAC name is dimethyl (E)-2-(2,6-dibromo-3,4-difluoroanilino)but-2-enedioate.

Molecular Properties

Compound Namedimethyl (E)-2-(2,6-dibromo-3,4-difluoroanilino)but-2-enedioate
PubChem CID168566121
Molecular FormulaC12H9Br2F2NO4
Molecular Weight429.01 g/mol
Exact Mass426.89
IUPAC Namedimethyl (E)-2-(2,6-dibromo-3,4-difluoroanilino)but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1c(Br)cc(F)c(F)c1Br)C(=O)OC
InChIInChI=1S/C12H9Br2F2NO4/c1-20-8(18)4-7(12(19)21-2)17-11-5(13)3-6(15)10(16)9(11)14/h3-4,17H,1-2H3/b7-4+
InChIKeyXGLRCCOTKBOKHP-QPJJXVBHSA-N
XLogP3.13
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.01
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

dimethyl (E)-2-(2,4-dibromo-3,5-difluoroanilino)but-2-enedioate
CID 168568552
dimethyl (E)-2-(4,6-dibromo-2,3-dimethylanilino)but-2-enedioate
CID 168566168
dimethyl (E)-2-(2-bromo-4-fluoro-5-methylanilino)but-2-enedioate
CID 168566987
dimethyl (E)-2-(2,6-difluoro-4-methylanilino)but-2-enedioate
CID 168569894
2-bromo-6-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-3-fluoro-5-methylbenzoic acid
CID 168566974
dimethyl (E)-2-(2-bromo-4,6-dichloroanilino)but-2-enedioate
CID 168566178
dimethyl (E)-2-[2,4-dibromo-6-(trifluoromethoxy)anilino]but-2-enedioate
CID 168568738
dimethyl (E)-2-(2,6-dibromo-4-cyclohexylanilino)but-2-enedioate
CID 168567777
dimethyl (E)-2-(4-fluoro-2,6-dimethylanilino)but-2-enedioate
CID 168569489
dimethyl (E)-2-(5-bromo-3,4-difluoro-2-methoxyanilino)but-2-enedioate
CID 168569589
dimethyl (E)-2-(3-bromo-5-fluoro-2-iodoanilino)but-2-enedioate
CID 168567557
2-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-3,6-difluorobenzoic acid
CID 168567315

Frequently Asked Questions

What is the IUPAC name of dimethyl (E)-2-(2,6-dibromo-3,4-difluoroanilino)but-2-enedioate?
The IUPAC name of dimethyl (E)-2-(2,6-dibromo-3,4-difluoroanilino)but-2-enedioate (CID 168566121) is dimethyl (E)-2-(2,6-dibromo-3,4-difluoroanilino)but-2-enedioate.
What is the SMILES notation for dimethyl (E)-2-(2,6-dibromo-3,4-difluoroanilino)but-2-enedioate?
The canonical SMILES for dimethyl (E)-2-(2,6-dibromo-3,4-difluoroanilino)but-2-enedioate is COC(=O)/C=C(/Nc1c(Br)cc(F)c(F)c1Br)C(=O)OC.
What is the InChIKey of dimethyl (E)-2-(2,6-dibromo-3,4-difluoroanilino)but-2-enedioate?
The InChIKey is XGLRCCOTKBOKHP-QPJJXVBHSA-N. The full InChI is InChI=1S/C12H9Br2F2NO4/c1-20-8(18)4-7(12(19)21-2)17-11-5(13)3-6(15)10(16)9(11)14/h3-4,17H,1-2H3/b7-4+.
What are the key properties of dimethyl (E)-2-(2,6-dibromo-3,4-difluoroanilino)but-2-enedioate?
dimethyl (E)-2-(2,6-dibromo-3,4-difluoroanilino)but-2-enedioate has a molecular weight of 429.01 g/mol, XLogP of 3.13, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (E)-2-(2,6-dibromo-3,4-difluoroanilino)but-2-enedioate is sourced from PubChem (CID 168566121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).