dimethyl (E)-2-(2-bromo-4-fluoro-5-methylanilino)but-2-enedioate

C13H13BrFNO4 — CID 168566987

IUPACdimethyl (E)-2-(2-bromo-4-fluoro-5-methylanilino)but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1cc(C)c(F)cc1Br)C(=O)OC
InChIInChI=1S/C13H13BrFNO4/c1-7-4-10(8(14)5-9(7)15)16-11(13(18)20-3)6-12(17)19-2/h4-6,16H,1-3H3/b11-6+
InChIKeyCHXTYLAEFZUVPS-IZZDOVSWSA-N
MW346.15 g/mol
LogP2.54
Rot. Bonds4

About dimethyl (E)-2-(2-bromo-4-fluoro-5-methylanilino)but-2-enedioate

dimethyl (E)-2-(2-bromo-4-fluoro-5-methylanilino)but-2-enedioate (PubChem CID 168566987) has the molecular formula C13H13BrFNO4 and a molecular weight of 346.15 g/mol. Its IUPAC name is dimethyl (E)-2-(2-bromo-4-fluoro-5-methylanilino)but-2-enedioate.

Molecular Properties

Compound Namedimethyl (E)-2-(2-bromo-4-fluoro-5-methylanilino)but-2-enedioate
PubChem CID168566987
Molecular FormulaC13H13BrFNO4
Molecular Weight346.15 g/mol
Exact Mass345.00
IUPAC Namedimethyl (E)-2-(2-bromo-4-fluoro-5-methylanilino)but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1cc(C)c(F)cc1Br)C(=O)OC
InChIInChI=1S/C13H13BrFNO4/c1-7-4-10(8(14)5-9(7)15)16-11(13(18)20-3)6-12(17)19-2/h4-6,16H,1-3H3/b11-6+
InChIKeyCHXTYLAEFZUVPS-IZZDOVSWSA-N
XLogP2.54
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.15
LogP ≤ 52.54
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-[2-bromo-4,5-bis(trifluoromethyl)anilino]but-2-enedioate
CID 168568026
dimethyl (E)-2-(2-acetamido-4,5-dimethylanilino)but-2-enedioate
CID 168566046
dimethyl (E)-2-(2,4-dibromo-3,5-difluoroanilino)but-2-enedioate
CID 168568552
dimethyl (E)-2-(2,6-dibromo-3,4-difluoroanilino)but-2-enedioate
CID 168566121
dimethyl (E)-2-(3-bromo-5-fluoro-2-iodoanilino)but-2-enedioate
CID 168567557
dimethyl (E)-2-(2-bromo-4-methoxyanilino)but-2-enedioate
CID 168568946
dimethyl (E)-2-(5-bromo-3,4-difluoro-2-methoxyanilino)but-2-enedioate
CID 168569589
dimethyl (E)-2-(5-acetyl-2-bromoanilino)but-2-enedioate
CID 168566983
dimethyl (E)-2-(2-bromo-4-methoxycarbonylanilino)but-2-enedioate
CID 168570100
dimethyl (E)-2-(4-fluoro-2,6-dimethylanilino)but-2-enedioate
CID 168569489
dimethyl (E)-2-(2,6-difluoro-4-methylanilino)but-2-enedioate
CID 168569894
2-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-4,5-difluorobenzoic acid
CID 168566055

Frequently Asked Questions

What is the IUPAC name of dimethyl (E)-2-(2-bromo-4-fluoro-5-methylanilino)but-2-enedioate?
The IUPAC name of dimethyl (E)-2-(2-bromo-4-fluoro-5-methylanilino)but-2-enedioate (CID 168566987) is dimethyl (E)-2-(2-bromo-4-fluoro-5-methylanilino)but-2-enedioate.
What is the SMILES notation for dimethyl (E)-2-(2-bromo-4-fluoro-5-methylanilino)but-2-enedioate?
The canonical SMILES for dimethyl (E)-2-(2-bromo-4-fluoro-5-methylanilino)but-2-enedioate is COC(=O)/C=C(/Nc1cc(C)c(F)cc1Br)C(=O)OC.
What is the InChIKey of dimethyl (E)-2-(2-bromo-4-fluoro-5-methylanilino)but-2-enedioate?
The InChIKey is CHXTYLAEFZUVPS-IZZDOVSWSA-N. The full InChI is InChI=1S/C13H13BrFNO4/c1-7-4-10(8(14)5-9(7)15)16-11(13(18)20-3)6-12(17)19-2/h4-6,16H,1-3H3/b11-6+.
What are the key properties of dimethyl (E)-2-(2-bromo-4-fluoro-5-methylanilino)but-2-enedioate?
dimethyl (E)-2-(2-bromo-4-fluoro-5-methylanilino)but-2-enedioate has a molecular weight of 346.15 g/mol, XLogP of 2.54, 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-bromo-4-fluoro-5-methylanilino)but-2-enedioate is sourced from PubChem (CID 168566987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).