6-tert-butyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]piperazine-2,5-dione

C12H19F3N2O3 — CID 64879700

IUPAC6-tert-butyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]piperazine-2,5-dione
SMILESCC(C)(C)C1C(=O)NCC(=O)N1CCOCC(F)(F)F
InChIInChI=1S/C12H19F3N2O3/c1-11(2,3)9-10(19)16-6-8(18)17(9)4-5-20-7-12(13,14)15/h9H,4-7H2,1-3H3,(H,16,19)
InChIKeyWVKZFMWRRMPFBC-UHFFFAOYSA-N
MW296.29 g/mol
LogP0.94
Rot. Bonds4

About 6-tert-butyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]piperazine-2,5-dione

6-tert-butyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]piperazine-2,5-dione (PubChem CID 64879700) has the molecular formula C12H19F3N2O3 and a molecular weight of 296.29 g/mol. Its IUPAC name is 6-tert-butyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]piperazine-2,5-dione.

Molecular Properties

Compound Name6-tert-butyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]piperazine-2,5-dione
PubChem CID64879700
Molecular FormulaC12H19F3N2O3
Molecular Weight296.29 g/mol
Exact Mass296.13
IUPAC Name6-tert-butyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]piperazine-2,5-dione
SMILESCC(C)(C)C1C(=O)NCC(=O)N1CCOCC(F)(F)F
InChIInChI=1S/C12H19F3N2O3/c1-11(2,3)9-10(19)16-6-8(18)17(9)4-5-20-7-12(13,14)15/h9H,4-7H2,1-3H3,(H,16,19)
InChIKeyWVKZFMWRRMPFBC-UHFFFAOYSA-N
XLogP0.94
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.29
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]piperazine-2,5-dione?
The IUPAC name of 6-tert-butyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]piperazine-2,5-dione (CID 64879700) is 6-tert-butyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]piperazine-2,5-dione.
What is the SMILES notation for 6-tert-butyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]piperazine-2,5-dione?
The canonical SMILES for 6-tert-butyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]piperazine-2,5-dione is CC(C)(C)C1C(=O)NCC(=O)N1CCOCC(F)(F)F.
What is the InChIKey of 6-tert-butyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]piperazine-2,5-dione?
The InChIKey is WVKZFMWRRMPFBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3N2O3/c1-11(2,3)9-10(19)16-6-8(18)17(9)4-5-20-7-12(13,14)15/h9H,4-7H2,1-3H3,(H,16,19).
What are the key properties of 6-tert-butyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]piperazine-2,5-dione?
6-tert-butyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]piperazine-2,5-dione has a molecular weight of 296.29 g/mol, XLogP of 0.94, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]piperazine-2,5-dione is sourced from PubChem (CID 64879700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).