dimethyl (E)-2-[2-(2,2,2-trifluoroethoxy)-5-(trifluoromethyl)anilino]but-2-enedioate

C15H13F6NO5 — CID 168567392

IUPACdimethyl (E)-2-[2-(2,2,2-trifluoroethoxy)-5-(trifluoromethyl)anilino]but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1cc(C(F)(F)F)ccc1OCC(F)(F)F)C(=O)OC
InChIInChI=1S/C15H13F6NO5/c1-25-12(23)6-10(13(24)26-2)22-9-5-8(15(19,20)21)3-4-11(9)27-7-14(16,17)18/h3-6,22H,7H2,1-2H3/b10-6+
InChIKeyGUUNGBPGBOXCHO-UXBLZVDNSA-N
MW401.26 g/mol
LogP3.29
Rot. Bonds6

About dimethyl (E)-2-[2-(2,2,2-trifluoroethoxy)-5-(trifluoromethyl)anilino]but-2-enedioate

dimethyl (E)-2-[2-(2,2,2-trifluoroethoxy)-5-(trifluoromethyl)anilino]but-2-enedioate (PubChem CID 168567392) has the molecular formula C15H13F6NO5 and a molecular weight of 401.26 g/mol. Its IUPAC name is dimethyl (E)-2-[2-(2,2,2-trifluoroethoxy)-5-(trifluoromethyl)anilino]but-2-enedioate.

Molecular Properties

Compound Namedimethyl (E)-2-[2-(2,2,2-trifluoroethoxy)-5-(trifluoromethyl)anilino]but-2-enedioate
PubChem CID168567392
Molecular FormulaC15H13F6NO5
Molecular Weight401.26 g/mol
Exact Mass401.07
IUPAC Namedimethyl (E)-2-[2-(2,2,2-trifluoroethoxy)-5-(trifluoromethyl)anilino]but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1cc(C(F)(F)F)ccc1OCC(F)(F)F)C(=O)OC
InChIInChI=1S/C15H13F6NO5/c1-25-12(23)6-10(13(24)26-2)22-9-5-8(15(19,20)21)3-4-11(9)27-7-14(16,17)18/h3-6,22H,7H2,1-2H3/b10-6+
InChIKeyGUUNGBPGBOXCHO-UXBLZVDNSA-N
XLogP3.29
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.26
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

dimethyl (E)-2-[2-(difluoromethoxy)-5-(trifluoromethyl)anilino]but-2-enedioate
CID 168567432
dimethyl (E)-2-[2-methylsulfanyl-5-(trifluoromethyl)anilino]but-2-enedioate
CID 168566846
dimethyl (E)-2-[2-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)anilino]but-2-enedioate
CID 168567052
dimethyl (E)-2-[2-(2-methoxycarbonylthiophen-3-yl)oxy-5-(trifluoromethyl)anilino]but-2-enedioate
CID 168567833
dimethyl (Z)-2-[4-(trifluoromethyl)anilino]but-2-enedioate
CID 51402174
dimethyl (E)-2-[4-(2,2,2-trifluoroethoxy)anilino]but-2-enedioate
CID 168568796
dimethyl (E)-2-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]anilino]but-2-enedioate
CID 168566431
dimethyl (E)-2-[4-(2,2-dimethylpropoxy)-3-fluoroanilino]but-2-enedioate
CID 168567999
dimethyl (E)-2-[2-chloro-3-nitro-5-(trifluoromethyl)anilino]but-2-enedioate
CID 168567278
2-chloro-N-[2-ethoxy-5-(trifluoromethyl)phenyl]acetamide
CID 698335
dimethyl (E)-2-[2-bromo-4,5-bis(trifluoromethyl)anilino]but-2-enedioate
CID 168568026
dimethyl (E)-2-[3-iodo-5-(trifluoromethyl)anilino]but-2-enedioate
CID 168567027

Frequently Asked Questions

What is the IUPAC name of dimethyl (E)-2-[2-(2,2,2-trifluoroethoxy)-5-(trifluoromethyl)anilino]but-2-enedioate?
The IUPAC name of dimethyl (E)-2-[2-(2,2,2-trifluoroethoxy)-5-(trifluoromethyl)anilino]but-2-enedioate (CID 168567392) is dimethyl (E)-2-[2-(2,2,2-trifluoroethoxy)-5-(trifluoromethyl)anilino]but-2-enedioate.
What is the SMILES notation for dimethyl (E)-2-[2-(2,2,2-trifluoroethoxy)-5-(trifluoromethyl)anilino]but-2-enedioate?
The canonical SMILES for dimethyl (E)-2-[2-(2,2,2-trifluoroethoxy)-5-(trifluoromethyl)anilino]but-2-enedioate is COC(=O)/C=C(/Nc1cc(C(F)(F)F)ccc1OCC(F)(F)F)C(=O)OC.
What is the InChIKey of dimethyl (E)-2-[2-(2,2,2-trifluoroethoxy)-5-(trifluoromethyl)anilino]but-2-enedioate?
The InChIKey is GUUNGBPGBOXCHO-UXBLZVDNSA-N. The full InChI is InChI=1S/C15H13F6NO5/c1-25-12(23)6-10(13(24)26-2)22-9-5-8(15(19,20)21)3-4-11(9)27-7-14(16,17)18/h3-6,22H,7H2,1-2H3/b10-6+.
What are the key properties of dimethyl (E)-2-[2-(2,2,2-trifluoroethoxy)-5-(trifluoromethyl)anilino]but-2-enedioate?
dimethyl (E)-2-[2-(2,2,2-trifluoroethoxy)-5-(trifluoromethyl)anilino]but-2-enedioate has a molecular weight of 401.26 g/mol, XLogP of 3.29, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (E)-2-[2-(2,2,2-trifluoroethoxy)-5-(trifluoromethyl)anilino]but-2-enedioate is sourced from PubChem (CID 168567392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).