dimethyl (E)-2-(2,6-difluoro-4-methylanilino)but-2-enedioate

C13H13F2NO4 — CID 168569894

IUPACdimethyl (E)-2-(2,6-difluoro-4-methylanilino)but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1c(F)cc(C)cc1F)C(=O)OC
InChIInChI=1S/C13H13F2NO4/c1-7-4-8(14)12(9(15)5-7)16-10(13(18)20-3)6-11(17)19-2/h4-6,16H,1-3H3/b10-6+
InChIKeyGBDFZJQGGMRYOE-UXBLZVDNSA-N
MW285.25 g/mol
LogP1.92
Rot. Bonds4

About dimethyl (E)-2-(2,6-difluoro-4-methylanilino)but-2-enedioate

dimethyl (E)-2-(2,6-difluoro-4-methylanilino)but-2-enedioate (PubChem CID 168569894) has the molecular formula C13H13F2NO4 and a molecular weight of 285.25 g/mol. Its IUPAC name is dimethyl (E)-2-(2,6-difluoro-4-methylanilino)but-2-enedioate.

Molecular Properties

Compound Namedimethyl (E)-2-(2,6-difluoro-4-methylanilino)but-2-enedioate
PubChem CID168569894
Molecular FormulaC13H13F2NO4
Molecular Weight285.25 g/mol
Exact Mass285.08
IUPAC Namedimethyl (E)-2-(2,6-difluoro-4-methylanilino)but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1c(F)cc(C)cc1F)C(=O)OC
InChIInChI=1S/C13H13F2NO4/c1-7-4-8(14)12(9(15)5-7)16-10(13(18)20-3)6-11(17)19-2/h4-6,16H,1-3H3/b10-6+
InChIKeyGBDFZJQGGMRYOE-UXBLZVDNSA-N
XLogP1.92
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.25
LogP ≤ 51.92
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-fluoro-2,6-dimethylanilino)but-2-enedioate
CID 168569489
dimethyl (E)-2-(2,6-diethyl-4-methylanilino)but-2-enedioate
CID 168569068
dimethyl (E)-2-(2,6-dibromo-3,4-difluoroanilino)but-2-enedioate
CID 168566121
2-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-3,6-difluorobenzoic acid
CID 168567315
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-(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
2-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-4,5-difluorobenzoic acid
CID 168566055
dimethyl (E)-2-(3-fluoro-4-hydroxyanilino)but-2-enedioate
CID 168566394
dimethyl (E)-2-(4-fluoro-2-methyl-6-nitroanilino)but-2-enedioate
CID 168568242
dimethyl (E)-2-(2,4-dibromo-3,5-difluoroanilino)but-2-enedioate
CID 168568552
dimethyl (E)-2-(4-fluoro-3-iodoanilino)but-2-enedioate
CID 168570321

Frequently Asked Questions

What is the IUPAC name of dimethyl (E)-2-(2,6-difluoro-4-methylanilino)but-2-enedioate?
The IUPAC name of dimethyl (E)-2-(2,6-difluoro-4-methylanilino)but-2-enedioate (CID 168569894) is dimethyl (E)-2-(2,6-difluoro-4-methylanilino)but-2-enedioate.
What is the SMILES notation for dimethyl (E)-2-(2,6-difluoro-4-methylanilino)but-2-enedioate?
The canonical SMILES for dimethyl (E)-2-(2,6-difluoro-4-methylanilino)but-2-enedioate is COC(=O)/C=C(/Nc1c(F)cc(C)cc1F)C(=O)OC.
What is the InChIKey of dimethyl (E)-2-(2,6-difluoro-4-methylanilino)but-2-enedioate?
The InChIKey is GBDFZJQGGMRYOE-UXBLZVDNSA-N. The full InChI is InChI=1S/C13H13F2NO4/c1-7-4-8(14)12(9(15)5-7)16-10(13(18)20-3)6-11(17)19-2/h4-6,16H,1-3H3/b10-6+.
What are the key properties of dimethyl (E)-2-(2,6-difluoro-4-methylanilino)but-2-enedioate?
dimethyl (E)-2-(2,6-difluoro-4-methylanilino)but-2-enedioate has a molecular weight of 285.25 g/mol, XLogP of 1.92, 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-difluoro-4-methylanilino)but-2-enedioate is sourced from PubChem (CID 168569894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).