dimethyl (E)-2-[2-bromo-4,5-bis(trifluoromethyl)anilino]but-2-enedioate

C14H10BrF6NO4 — CID 168568026

IUPACdimethyl (E)-2-[2-bromo-4,5-bis(trifluoromethyl)anilino]but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1cc(C(F)(F)F)c(C(F)(F)F)cc1Br)C(=O)OC
InChIInChI=1S/C14H10BrF6NO4/c1-25-11(23)5-10(12(24)26-2)22-9-4-7(14(19,20)21)6(3-8(9)15)13(16,17)18/h3-5,22H,1-2H3/b10-5+
InChIKeyWOMLJIRQMZFARO-BJMVGYQFSA-N
MW450.13 g/mol
LogP4.13
Rot. Bonds4

About dimethyl (E)-2-[2-bromo-4,5-bis(trifluoromethyl)anilino]but-2-enedioate

dimethyl (E)-2-[2-bromo-4,5-bis(trifluoromethyl)anilino]but-2-enedioate (PubChem CID 168568026) has the molecular formula C14H10BrF6NO4 and a molecular weight of 450.13 g/mol. Its IUPAC name is dimethyl (E)-2-[2-bromo-4,5-bis(trifluoromethyl)anilino]but-2-enedioate.

Molecular Properties

Compound Namedimethyl (E)-2-[2-bromo-4,5-bis(trifluoromethyl)anilino]but-2-enedioate
PubChem CID168568026
Molecular FormulaC14H10BrF6NO4
Molecular Weight450.13 g/mol
Exact Mass448.97
IUPAC Namedimethyl (E)-2-[2-bromo-4,5-bis(trifluoromethyl)anilino]but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1cc(C(F)(F)F)c(C(F)(F)F)cc1Br)C(=O)OC
InChIInChI=1S/C14H10BrF6NO4/c1-25-11(23)5-10(12(24)26-2)22-9-4-7(14(19,20)21)6(3-8(9)15)13(16,17)18/h3-5,22H,1-2H3/b10-5+
InChIKeyWOMLJIRQMZFARO-BJMVGYQFSA-N
XLogP4.13
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.13
LogP ≤ 54.13
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-fluoro-5-methylanilino)but-2-enedioate
CID 168566987
dimethyl (E)-2-[4-chloro-2-iodo-5-(trifluoromethyl)anilino]but-2-enedioate
CID 168570240
dimethyl (E)-2-(2-bromo-4-methoxyanilino)but-2-enedioate
CID 168568946
dimethyl (E)-2-(3-bromo-5-fluoro-2-iodoanilino)but-2-enedioate
CID 168567557
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-nitro-2-(trifluoromethyl)anilino]but-2-enedioate
CID 168565889
dimethyl (E)-2-(5-bromo-3,4-difluoro-2-methoxyanilino)but-2-enedioate
CID 168569589
dimethyl (E)-2-[4-phenoxy-2-(trifluoromethyl)anilino]but-2-enedioate
CID 168570314
dimethyl (E)-2-(2,4-dibromo-3,5-difluoroanilino)but-2-enedioate
CID 168568552
dimethyl (E)-2-[2-(1,1,2,2,2-pentafluoroethyl)anilino]but-2-enedioate
CID 168567536
dimethyl (E)-2-[2,4-dibromo-6-(trifluoromethoxy)anilino]but-2-enedioate
CID 168568738

Frequently Asked Questions

What is the IUPAC name of dimethyl (E)-2-[2-bromo-4,5-bis(trifluoromethyl)anilino]but-2-enedioate?
The IUPAC name of dimethyl (E)-2-[2-bromo-4,5-bis(trifluoromethyl)anilino]but-2-enedioate (CID 168568026) is dimethyl (E)-2-[2-bromo-4,5-bis(trifluoromethyl)anilino]but-2-enedioate.
What is the SMILES notation for dimethyl (E)-2-[2-bromo-4,5-bis(trifluoromethyl)anilino]but-2-enedioate?
The canonical SMILES for dimethyl (E)-2-[2-bromo-4,5-bis(trifluoromethyl)anilino]but-2-enedioate is COC(=O)/C=C(/Nc1cc(C(F)(F)F)c(C(F)(F)F)cc1Br)C(=O)OC.
What is the InChIKey of dimethyl (E)-2-[2-bromo-4,5-bis(trifluoromethyl)anilino]but-2-enedioate?
The InChIKey is WOMLJIRQMZFARO-BJMVGYQFSA-N. The full InChI is InChI=1S/C14H10BrF6NO4/c1-25-11(23)5-10(12(24)26-2)22-9-4-7(14(19,20)21)6(3-8(9)15)13(16,17)18/h3-5,22H,1-2H3/b10-5+.
What are the key properties of dimethyl (E)-2-[2-bromo-4,5-bis(trifluoromethyl)anilino]but-2-enedioate?
dimethyl (E)-2-[2-bromo-4,5-bis(trifluoromethyl)anilino]but-2-enedioate has a molecular weight of 450.13 g/mol, XLogP of 4.13, 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-bromo-4,5-bis(trifluoromethyl)anilino]but-2-enedioate is sourced from PubChem (CID 168568026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).