(E)-4-[[2-(dimethylamino)-2-oxoethyl]-(2,2,2-trifluoroethyl)amino]-4-oxobut-2-enoic acid

C10H13F3N2O4 — CID 54875373

IUPAC(E)-4-[[2-(dimethylamino)-2-oxoethyl]-(2,2,2-trifluoroethyl)amino]-4-oxobut-2-enoic acid
SMILESCN(C)C(=O)CN(CC(F)(F)F)C(=O)/C=C/C(=O)O
InChIInChI=1S/C10H13F3N2O4/c1-14(2)8(17)5-15(6-10(11,12)13)7(16)3-4-9(18)19/h3-4H,5-6H2,1-2H3,(H,18,19)/b4-3+
InChIKeySBYRRKFKBOLRHL-ONEGZZNKSA-N
MW282.22 g/mol
LogP0.11
Rot. Bonds5

About (E)-4-[[2-(dimethylamino)-2-oxoethyl]-(2,2,2-trifluoroethyl)amino]-4-oxobut-2-enoic acid

(E)-4-[[2-(dimethylamino)-2-oxoethyl]-(2,2,2-trifluoroethyl)amino]-4-oxobut-2-enoic acid (PubChem CID 54875373) has the molecular formula C10H13F3N2O4 and a molecular weight of 282.22 g/mol. Its IUPAC name is (E)-4-[[2-(dimethylamino)-2-oxoethyl]-(2,2,2-trifluoroethyl)amino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[[2-(dimethylamino)-2-oxoethyl]-(2,2,2-trifluoroethyl)amino]-4-oxobut-2-enoic acid
PubChem CID54875373
Molecular FormulaC10H13F3N2O4
Molecular Weight282.22 g/mol
Exact Mass282.08
IUPAC Name(E)-4-[[2-(dimethylamino)-2-oxoethyl]-(2,2,2-trifluoroethyl)amino]-4-oxobut-2-enoic acid
SMILESCN(C)C(=O)CN(CC(F)(F)F)C(=O)/C=C/C(=O)O
InChIInChI=1S/C10H13F3N2O4/c1-14(2)8(17)5-15(6-10(11,12)13)7(16)3-4-9(18)19/h3-4H,5-6H2,1-2H3,(H,18,19)/b4-3+
InChIKeySBYRRKFKBOLRHL-ONEGZZNKSA-N
XLogP0.11
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.22
LogP ≤ 50.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-4-[[2-(dimethylamino)-2-oxoethyl]-(2,2,2-trifluoroethyl)amino]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[[2-(dimethylamino)-2-oxoethyl]-(2,2,2-trifluoroethyl)amino]-4-oxobut-2-enoic acid (CID 54875373) is (E)-4-[[2-(dimethylamino)-2-oxoethyl]-(2,2,2-trifluoroethyl)amino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[[2-(dimethylamino)-2-oxoethyl]-(2,2,2-trifluoroethyl)amino]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[[2-(dimethylamino)-2-oxoethyl]-(2,2,2-trifluoroethyl)amino]-4-oxobut-2-enoic acid is CN(C)C(=O)CN(CC(F)(F)F)C(=O)/C=C/C(=O)O.
What is the InChIKey of (E)-4-[[2-(dimethylamino)-2-oxoethyl]-(2,2,2-trifluoroethyl)amino]-4-oxobut-2-enoic acid?
The InChIKey is SBYRRKFKBOLRHL-ONEGZZNKSA-N. The full InChI is InChI=1S/C10H13F3N2O4/c1-14(2)8(17)5-15(6-10(11,12)13)7(16)3-4-9(18)19/h3-4H,5-6H2,1-2H3,(H,18,19)/b4-3+.
What are the key properties of (E)-4-[[2-(dimethylamino)-2-oxoethyl]-(2,2,2-trifluoroethyl)amino]-4-oxobut-2-enoic acid?
(E)-4-[[2-(dimethylamino)-2-oxoethyl]-(2,2,2-trifluoroethyl)amino]-4-oxobut-2-enoic acid has a molecular weight of 282.22 g/mol, XLogP of 0.11, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[[2-(dimethylamino)-2-oxoethyl]-(2,2,2-trifluoroethyl)amino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 54875373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).