3-(2-methylpropyl)-1,4-bis(2,2,2-trifluoroacetyl)piperazine-2,5-dione

C12H12F6N2O4 — CID 581186

IUPAC3-(2-methylpropyl)-1,4-bis(2,2,2-trifluoroacetyl)piperazine-2,5-dione
SMILESCC(C)CC1C(=O)N(C(=O)C(F)(F)F)CC(=O)N1C(=O)C(F)(F)F
InChIInChI=1S/C12H12F6N2O4/c1-5(2)3-6-8(22)19(9(23)11(13,14)15)4-7(21)20(6)10(24)12(16,17)18/h5-6H,3-4H2,1-2H3
InChIKeyWEPUZEURRXDXSZ-UHFFFAOYSA-N
MW362.23 g/mol
LogP1.25
Rot. Bonds2

About 3-(2-methylpropyl)-1,4-bis(2,2,2-trifluoroacetyl)piperazine-2,5-dione

3-(2-methylpropyl)-1,4-bis(2,2,2-trifluoroacetyl)piperazine-2,5-dione (PubChem CID 581186) has the molecular formula C12H12F6N2O4 and a molecular weight of 362.23 g/mol. Its IUPAC name is 3-(2-methylpropyl)-1,4-bis(2,2,2-trifluoroacetyl)piperazine-2,5-dione.

Molecular Properties

Compound Name3-(2-methylpropyl)-1,4-bis(2,2,2-trifluoroacetyl)piperazine-2,5-dione
PubChem CID581186
Molecular FormulaC12H12F6N2O4
Molecular Weight362.23 g/mol
Exact Mass362.07
IUPAC Name3-(2-methylpropyl)-1,4-bis(2,2,2-trifluoroacetyl)piperazine-2,5-dione
SMILESCC(C)CC1C(=O)N(C(=O)C(F)(F)F)CC(=O)N1C(=O)C(F)(F)F
InChIInChI=1S/C12H12F6N2O4/c1-5(2)3-6-8(22)19(9(23)11(13,14)15)4-7(21)20(6)10(24)12(16,17)18/h5-6H,3-4H2,1-2H3
InChIKeyWEPUZEURRXDXSZ-UHFFFAOYSA-N
XLogP1.25
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.23
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methylpropyl)-1,4-bis(2,2,2-trifluoroacetyl)piperazine-2,5-dione?
The IUPAC name of 3-(2-methylpropyl)-1,4-bis(2,2,2-trifluoroacetyl)piperazine-2,5-dione (CID 581186) is 3-(2-methylpropyl)-1,4-bis(2,2,2-trifluoroacetyl)piperazine-2,5-dione.
What is the SMILES notation for 3-(2-methylpropyl)-1,4-bis(2,2,2-trifluoroacetyl)piperazine-2,5-dione?
The canonical SMILES for 3-(2-methylpropyl)-1,4-bis(2,2,2-trifluoroacetyl)piperazine-2,5-dione is CC(C)CC1C(=O)N(C(=O)C(F)(F)F)CC(=O)N1C(=O)C(F)(F)F.
What is the InChIKey of 3-(2-methylpropyl)-1,4-bis(2,2,2-trifluoroacetyl)piperazine-2,5-dione?
The InChIKey is WEPUZEURRXDXSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F6N2O4/c1-5(2)3-6-8(22)19(9(23)11(13,14)15)4-7(21)20(6)10(24)12(16,17)18/h5-6H,3-4H2,1-2H3.
What are the key properties of 3-(2-methylpropyl)-1,4-bis(2,2,2-trifluoroacetyl)piperazine-2,5-dione?
3-(2-methylpropyl)-1,4-bis(2,2,2-trifluoroacetyl)piperazine-2,5-dione has a molecular weight of 362.23 g/mol, XLogP of 1.25, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylpropyl)-1,4-bis(2,2,2-trifluoroacetyl)piperazine-2,5-dione is sourced from PubChem (CID 581186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).