dimethyl (E)-2-[4-chloro-2-iodo-5-(trifluoromethyl)anilino]but-2-enedioate

C13H10ClF3INO4 — CID 168570240

IUPACdimethyl (E)-2-[4-chloro-2-iodo-5-(trifluoromethyl)anilino]but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1cc(C(F)(F)F)c(Cl)cc1I)C(=O)OC
InChIInChI=1S/C13H10ClF3INO4/c1-22-11(20)5-10(12(21)23-2)19-9-3-6(13(15,16)17)7(14)4-8(9)18/h3-5,19H,1-2H3/b10-5+
InChIKeyZIQHYHJSINGURI-BJMVGYQFSA-N
MW463.58 g/mol
LogP3.61
Rot. Bonds4

About dimethyl (E)-2-[4-chloro-2-iodo-5-(trifluoromethyl)anilino]but-2-enedioate

dimethyl (E)-2-[4-chloro-2-iodo-5-(trifluoromethyl)anilino]but-2-enedioate (PubChem CID 168570240) has the molecular formula C13H10ClF3INO4 and a molecular weight of 463.58 g/mol. Its IUPAC name is dimethyl (E)-2-[4-chloro-2-iodo-5-(trifluoromethyl)anilino]but-2-enedioate.

Molecular Properties

Compound Namedimethyl (E)-2-[4-chloro-2-iodo-5-(trifluoromethyl)anilino]but-2-enedioate
PubChem CID168570240
Molecular FormulaC13H10ClF3INO4
Molecular Weight463.58 g/mol
Exact Mass462.93
IUPAC Namedimethyl (E)-2-[4-chloro-2-iodo-5-(trifluoromethyl)anilino]but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1cc(C(F)(F)F)c(Cl)cc1I)C(=O)OC
InChIInChI=1S/C13H10ClF3INO4/c1-22-11(20)5-10(12(21)23-2)19-9-3-6(13(15,16)17)7(14)4-8(9)18/h3-5,19H,1-2H3/b10-5+
InChIKeyZIQHYHJSINGURI-BJMVGYQFSA-N
XLogP3.61
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.58
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'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 (Z)-2-(2-iodoanilino)but-2-enedioate
CID 14867928
dimethyl (E)-2-[4-nitro-2-(trifluoromethyl)anilino]but-2-enedioate
CID 168565889
dimethyl (E)-2-(3-bromo-2,4-dichloroanilino)but-2-enedioate
CID 168567246
dimethyl (E)-2-(2-chloro-5-methylanilino)but-2-enedioate
CID 168570702
4-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-5-iodo-2-methoxybenzoic acid
CID 168569574
dimethyl (E)-2-[2-methylsulfanyl-5-(trifluoromethyl)anilino]but-2-enedioate
CID 168566846
dimethyl (E)-2-[4-phenoxy-2-(trifluoromethyl)anilino]but-2-enedioate
CID 168570314
dimethyl (E)-2-(2-chloro-3-fluoroanilino)but-2-enedioate
CID 168569472
dimethyl (E)-2-[2,6-dichloro-4-(trifluoromethylsulfanyl)anilino]but-2-enedioate
CID 168567686
dimethyl (E)-2-[2-chloro-3-nitro-5-(trifluoromethyl)anilino]but-2-enedioate
CID 168567278
dimethyl (E)-2-[2-(1,1,2,2,2-pentafluoroethyl)anilino]but-2-enedioate
CID 168567536

Frequently Asked Questions

What is the IUPAC name of dimethyl (E)-2-[4-chloro-2-iodo-5-(trifluoromethyl)anilino]but-2-enedioate?
The IUPAC name of dimethyl (E)-2-[4-chloro-2-iodo-5-(trifluoromethyl)anilino]but-2-enedioate (CID 168570240) is dimethyl (E)-2-[4-chloro-2-iodo-5-(trifluoromethyl)anilino]but-2-enedioate.
What is the SMILES notation for dimethyl (E)-2-[4-chloro-2-iodo-5-(trifluoromethyl)anilino]but-2-enedioate?
The canonical SMILES for dimethyl (E)-2-[4-chloro-2-iodo-5-(trifluoromethyl)anilino]but-2-enedioate is COC(=O)/C=C(/Nc1cc(C(F)(F)F)c(Cl)cc1I)C(=O)OC.
What is the InChIKey of dimethyl (E)-2-[4-chloro-2-iodo-5-(trifluoromethyl)anilino]but-2-enedioate?
The InChIKey is ZIQHYHJSINGURI-BJMVGYQFSA-N. The full InChI is InChI=1S/C13H10ClF3INO4/c1-22-11(20)5-10(12(21)23-2)19-9-3-6(13(15,16)17)7(14)4-8(9)18/h3-5,19H,1-2H3/b10-5+.
What are the key properties of dimethyl (E)-2-[4-chloro-2-iodo-5-(trifluoromethyl)anilino]but-2-enedioate?
dimethyl (E)-2-[4-chloro-2-iodo-5-(trifluoromethyl)anilino]but-2-enedioate has a molecular weight of 463.58 g/mol, XLogP of 3.61, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (E)-2-[4-chloro-2-iodo-5-(trifluoromethyl)anilino]but-2-enedioate is sourced from PubChem (CID 168570240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).