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

C14H12F5NO5 — CID 168567432

IUPACdimethyl (E)-2-[2-(difluoromethoxy)-5-(trifluoromethyl)anilino]but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1cc(C(F)(F)F)ccc1OC(F)F)C(=O)OC
InChIInChI=1S/C14H12F5NO5/c1-23-11(21)6-9(12(22)24-2)20-8-5-7(14(17,18)19)3-4-10(8)25-13(15)16/h3-6,13,20H,1-2H3/b9-6+
InChIKeyGXAOWNBWFVMMOL-RMKNXTFCSA-N
MW369.24 g/mol
LogP2.95
Rot. Bonds6

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

dimethyl (E)-2-[2-(difluoromethoxy)-5-(trifluoromethyl)anilino]but-2-enedioate (PubChem CID 168567432) has the molecular formula C14H12F5NO5 and a molecular weight of 369.24 g/mol. Its IUPAC name is dimethyl (E)-2-[2-(difluoromethoxy)-5-(trifluoromethyl)anilino]but-2-enedioate.

Molecular Properties

Compound Namedimethyl (E)-2-[2-(difluoromethoxy)-5-(trifluoromethyl)anilino]but-2-enedioate
PubChem CID168567432
Molecular FormulaC14H12F5NO5
Molecular Weight369.24 g/mol
Exact Mass369.06
IUPAC Namedimethyl (E)-2-[2-(difluoromethoxy)-5-(trifluoromethyl)anilino]but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1cc(C(F)(F)F)ccc1OC(F)F)C(=O)OC
InChIInChI=1S/C14H12F5NO5/c1-23-11(21)6-9(12(22)24-2)20-8-5-7(14(17,18)19)3-4-10(8)25-13(15)16/h3-6,13,20H,1-2H3/b9-6+
InChIKeyGXAOWNBWFVMMOL-RMKNXTFCSA-N
XLogP2.95
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.24
LogP ≤ 52.95
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-(2,2,2-trifluoroethoxy)-5-(trifluoromethyl)anilino]but-2-enedioate
CID 168567392
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-(difluoromethoxy)-3-methoxyanilino]but-2-enedioate
CID 168566189
dimethyl (E)-2-[2-chloro-3-nitro-5-(trifluoromethyl)anilino]but-2-enedioate
CID 168567278
dimethyl (E)-2-[2-bromo-4,5-bis(trifluoromethyl)anilino]but-2-enedioate
CID 168568026
dimethyl (E)-2-[4-nitro-2-(trifluoromethyl)anilino]but-2-enedioate
CID 168565889
dimethyl (E)-2-[3-iodo-5-(trifluoromethyl)anilino]but-2-enedioate
CID 168567027
dimethyl (E)-2-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]anilino]but-2-enedioate
CID 168566431
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-[2-(difluoromethoxy)-5-(trifluoromethyl)anilino]but-2-enedioate?
The IUPAC name of dimethyl (E)-2-[2-(difluoromethoxy)-5-(trifluoromethyl)anilino]but-2-enedioate (CID 168567432) is dimethyl (E)-2-[2-(difluoromethoxy)-5-(trifluoromethyl)anilino]but-2-enedioate.
What is the SMILES notation for dimethyl (E)-2-[2-(difluoromethoxy)-5-(trifluoromethyl)anilino]but-2-enedioate?
The canonical SMILES for dimethyl (E)-2-[2-(difluoromethoxy)-5-(trifluoromethyl)anilino]but-2-enedioate is COC(=O)/C=C(/Nc1cc(C(F)(F)F)ccc1OC(F)F)C(=O)OC.
What is the InChIKey of dimethyl (E)-2-[2-(difluoromethoxy)-5-(trifluoromethyl)anilino]but-2-enedioate?
The InChIKey is GXAOWNBWFVMMOL-RMKNXTFCSA-N. The full InChI is InChI=1S/C14H12F5NO5/c1-23-11(21)6-9(12(22)24-2)20-8-5-7(14(17,18)19)3-4-10(8)25-13(15)16/h3-6,13,20H,1-2H3/b9-6+.
What are the key properties of dimethyl (E)-2-[2-(difluoromethoxy)-5-(trifluoromethyl)anilino]but-2-enedioate?
dimethyl (E)-2-[2-(difluoromethoxy)-5-(trifluoromethyl)anilino]but-2-enedioate has a molecular weight of 369.24 g/mol, XLogP of 2.95, 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-(difluoromethoxy)-5-(trifluoromethyl)anilino]but-2-enedioate is sourced from PubChem (CID 168567432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).