bis[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] (E)-but-2-enedioate

C12H12F6N2O6 — CID 55355525

IUPACbis[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] (E)-but-2-enedioate
SMILESO=C(COC(=O)/C=C/C(=O)OCC(=O)NCC(F)(F)F)NCC(F)(F)F
InChIInChI=1S/C12H12F6N2O6/c13-11(14,15)5-19-7(21)3-25-9(23)1-2-10(24)26-4-8(22)20-6-12(16,17)18/h1-2H,3-6H2,(H,19,21)(H,20,22)/b2-1+
InChIKeyWOUKKCNEUHMGNP-OWOJBTEDSA-N
MW394.22 g/mol
LogP-0.01
Rot. Bonds8

About bis[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] (E)-but-2-enedioate

bis[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] (E)-but-2-enedioate (PubChem CID 55355525) has the molecular formula C12H12F6N2O6 and a molecular weight of 394.22 g/mol. Its IUPAC name is bis[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] (E)-but-2-enedioate.

Molecular Properties

Compound Namebis[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] (E)-but-2-enedioate
PubChem CID55355525
Molecular FormulaC12H12F6N2O6
Molecular Weight394.22 g/mol
Exact Mass394.06
IUPAC Namebis[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] (E)-but-2-enedioate
SMILESO=C(COC(=O)/C=C/C(=O)OCC(=O)NCC(F)(F)F)NCC(F)(F)F
InChIInChI=1S/C12H12F6N2O6/c13-11(14,15)5-19-7(21)3-25-9(23)1-2-10(24)26-4-8(22)20-6-12(16,17)18/h1-2H,3-6H2,(H,19,21)(H,20,22)/b2-1+
InChIKeyWOUKKCNEUHMGNP-OWOJBTEDSA-N
XLogP-0.01
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.22
LogP ≤ 5-0.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[(2,2,2-Trifluoroacetyl)amino]ethoxy]ethyl prop-2-enoate
CID 88879039
4-O-fluoro 1-O-[2-(prop-2-enoylamino)ethyl] (E)-but-2-enedioate
CID 145264547
bis[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] (E)-but-2-enedioate
CID 55417915
bis[2-(methylamino)-2-oxoethyl] (E)-but-2-enedioate
CID 9010731
bis[2-(ethylamino)-2-oxoethyl] (E)-but-2-enedioate
CID 35700508
bis[2-oxo-2-(propan-2-ylamino)ethyl] (E)-but-2-enedioate
CID 40709383
4-O-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl] 1-O-methyl (E)-but-2-enedioate
CID 59202049
[N-(2-Methoxyethyl)carbamoyl]methyl methyl(2E)but-2-ene-1,4-dioate
CID 59202059
(N-Butylcarbamoyl)methyl methyl (2E)but-2-ene-1,4-dioate
CID 59202068
2-[(2-Prop-2-enoyloxyacetyl)amino]ethyl prop-2-enoate
CID 59721631
4-O-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl] 1-O-methyl but-2-enedioate
CID 72529773
4-O-[2-(2-methoxyethylamino)-2-oxoethyl] 1-O-methyl but-2-enedioate
CID 72529783

Frequently Asked Questions

What is the IUPAC name of bis[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] (E)-but-2-enedioate?
The IUPAC name of bis[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] (E)-but-2-enedioate (CID 55355525) is bis[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] (E)-but-2-enedioate.
What is the SMILES notation for bis[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] (E)-but-2-enedioate?
The canonical SMILES for bis[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] (E)-but-2-enedioate is O=C(COC(=O)/C=C/C(=O)OCC(=O)NCC(F)(F)F)NCC(F)(F)F.
What is the InChIKey of bis[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] (E)-but-2-enedioate?
The InChIKey is WOUKKCNEUHMGNP-OWOJBTEDSA-N. The full InChI is InChI=1S/C12H12F6N2O6/c13-11(14,15)5-19-7(21)3-25-9(23)1-2-10(24)26-4-8(22)20-6-12(16,17)18/h1-2H,3-6H2,(H,19,21)(H,20,22)/b2-1+.
What are the key properties of bis[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] (E)-but-2-enedioate?
bis[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] (E)-but-2-enedioate has a molecular weight of 394.22 g/mol, XLogP of -0.01, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] (E)-but-2-enedioate is sourced from PubChem (CID 55355525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).