1-butan-2-yl-3-[2-(2,2,2-trifluoroethoxy)ethylamino]pyrrolidine-2,5-dione

C12H19F3N2O3 — CID 63828729

IUPAC1-butan-2-yl-3-[2-(2,2,2-trifluoroethoxy)ethylamino]pyrrolidine-2,5-dione
SMILESCCC(C)N1C(=O)CC(NCCOCC(F)(F)F)C1=O
InChIInChI=1S/C12H19F3N2O3/c1-3-8(2)17-10(18)6-9(11(17)19)16-4-5-20-7-12(13,14)15/h8-9,16H,3-7H2,1-2H3
InChIKeyAVZRIGLWJXDMFE-UHFFFAOYSA-N
MW296.29 g/mol
LogP1.08
Rot. Bonds7

About 1-butan-2-yl-3-[2-(2,2,2-trifluoroethoxy)ethylamino]pyrrolidine-2,5-dione

1-butan-2-yl-3-[2-(2,2,2-trifluoroethoxy)ethylamino]pyrrolidine-2,5-dione (PubChem CID 63828729) has the molecular formula C12H19F3N2O3 and a molecular weight of 296.29 g/mol. Its IUPAC name is 1-butan-2-yl-3-[2-(2,2,2-trifluoroethoxy)ethylamino]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-butan-2-yl-3-[2-(2,2,2-trifluoroethoxy)ethylamino]pyrrolidine-2,5-dione
PubChem CID63828729
Molecular FormulaC12H19F3N2O3
Molecular Weight296.29 g/mol
Exact Mass296.13
IUPAC Name1-butan-2-yl-3-[2-(2,2,2-trifluoroethoxy)ethylamino]pyrrolidine-2,5-dione
SMILESCCC(C)N1C(=O)CC(NCCOCC(F)(F)F)C1=O
InChIInChI=1S/C12H19F3N2O3/c1-3-8(2)17-10(18)6-9(11(17)19)16-4-5-20-7-12(13,14)15/h8-9,16H,3-7H2,1-2H3
InChIKeyAVZRIGLWJXDMFE-UHFFFAOYSA-N
XLogP1.08
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.29
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-3-[2-(2,2,2-trifluoroethoxy)ethylamino]pyrrolidine-2,5-dione?
The IUPAC name of 1-butan-2-yl-3-[2-(2,2,2-trifluoroethoxy)ethylamino]pyrrolidine-2,5-dione (CID 63828729) is 1-butan-2-yl-3-[2-(2,2,2-trifluoroethoxy)ethylamino]pyrrolidine-2,5-dione.
What is the SMILES notation for 1-butan-2-yl-3-[2-(2,2,2-trifluoroethoxy)ethylamino]pyrrolidine-2,5-dione?
The canonical SMILES for 1-butan-2-yl-3-[2-(2,2,2-trifluoroethoxy)ethylamino]pyrrolidine-2,5-dione is CCC(C)N1C(=O)CC(NCCOCC(F)(F)F)C1=O.
What is the InChIKey of 1-butan-2-yl-3-[2-(2,2,2-trifluoroethoxy)ethylamino]pyrrolidine-2,5-dione?
The InChIKey is AVZRIGLWJXDMFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3N2O3/c1-3-8(2)17-10(18)6-9(11(17)19)16-4-5-20-7-12(13,14)15/h8-9,16H,3-7H2,1-2H3.
What are the key properties of 1-butan-2-yl-3-[2-(2,2,2-trifluoroethoxy)ethylamino]pyrrolidine-2,5-dione?
1-butan-2-yl-3-[2-(2,2,2-trifluoroethoxy)ethylamino]pyrrolidine-2,5-dione has a molecular weight of 296.29 g/mol, XLogP of 1.08, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-3-[2-(2,2,2-trifluoroethoxy)ethylamino]pyrrolidine-2,5-dione is sourced from PubChem (CID 63828729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).