3-methyl-6-propan-2-yl-1,4-bis(2,2,2-trifluoroacetyl)piperazine-2,5-dione

C12H12F6N2O4 — CID 587921

IUPAC3-methyl-6-propan-2-yl-1,4-bis(2,2,2-trifluoroacetyl)piperazine-2,5-dione
SMILESCC(C)C1C(=O)N(C(=O)C(F)(F)F)C(C)C(=O)N1C(=O)C(F)(F)F
InChIInChI=1S/C12H12F6N2O4/c1-4(2)6-8(22)19(9(23)11(13,14)15)5(3)7(21)20(6)10(24)12(16,17)18/h4-6H,1-3H3
InChIKeyZVJUGFHLZHGLMK-UHFFFAOYSA-N
MW362.23 g/mol
LogP1.25
Rot. Bonds1

About 3-methyl-6-propan-2-yl-1,4-bis(2,2,2-trifluoroacetyl)piperazine-2,5-dione

3-methyl-6-propan-2-yl-1,4-bis(2,2,2-trifluoroacetyl)piperazine-2,5-dione (PubChem CID 587921) has the molecular formula C12H12F6N2O4 and a molecular weight of 362.23 g/mol. Its IUPAC name is 3-methyl-6-propan-2-yl-1,4-bis(2,2,2-trifluoroacetyl)piperazine-2,5-dione.

Molecular Properties

Compound Name3-methyl-6-propan-2-yl-1,4-bis(2,2,2-trifluoroacetyl)piperazine-2,5-dione
PubChem CID587921
Molecular FormulaC12H12F6N2O4
Molecular Weight362.23 g/mol
Exact Mass362.07
IUPAC Name3-methyl-6-propan-2-yl-1,4-bis(2,2,2-trifluoroacetyl)piperazine-2,5-dione
SMILESCC(C)C1C(=O)N(C(=O)C(F)(F)F)C(C)C(=O)N1C(=O)C(F)(F)F
InChIInChI=1S/C12H12F6N2O4/c1-4(2)6-8(22)19(9(23)11(13,14)15)5(3)7(21)20(6)10(24)12(16,17)18/h4-6H,1-3H3
InChIKeyZVJUGFHLZHGLMK-UHFFFAOYSA-N
XLogP1.25
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
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-methyl-6-propan-2-yl-1,4-bis(2,2,2-trifluoroacetyl)piperazine-2,5-dione?
The IUPAC name of 3-methyl-6-propan-2-yl-1,4-bis(2,2,2-trifluoroacetyl)piperazine-2,5-dione (CID 587921) is 3-methyl-6-propan-2-yl-1,4-bis(2,2,2-trifluoroacetyl)piperazine-2,5-dione.
What is the SMILES notation for 3-methyl-6-propan-2-yl-1,4-bis(2,2,2-trifluoroacetyl)piperazine-2,5-dione?
The canonical SMILES for 3-methyl-6-propan-2-yl-1,4-bis(2,2,2-trifluoroacetyl)piperazine-2,5-dione is CC(C)C1C(=O)N(C(=O)C(F)(F)F)C(C)C(=O)N1C(=O)C(F)(F)F.
What is the InChIKey of 3-methyl-6-propan-2-yl-1,4-bis(2,2,2-trifluoroacetyl)piperazine-2,5-dione?
The InChIKey is ZVJUGFHLZHGLMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F6N2O4/c1-4(2)6-8(22)19(9(23)11(13,14)15)5(3)7(21)20(6)10(24)12(16,17)18/h4-6H,1-3H3.
What are the key properties of 3-methyl-6-propan-2-yl-1,4-bis(2,2,2-trifluoroacetyl)piperazine-2,5-dione?
3-methyl-6-propan-2-yl-1,4-bis(2,2,2-trifluoroacetyl)piperazine-2,5-dione has a molecular weight of 362.23 g/mol, XLogP of 1.25, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-6-propan-2-yl-1,4-bis(2,2,2-trifluoroacetyl)piperazine-2,5-dione is sourced from PubChem (CID 587921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).