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

C13H14F6N2O4 — CID 587695

IUPAC3-butan-2-yl-6-methyl-1,4-bis(2,2,2-trifluoroacetyl)piperazine-2,5-dione
SMILESCCC(C)C1C(=O)N(C(=O)C(F)(F)F)C(C)C(=O)N1C(=O)C(F)(F)F
InChIInChI=1S/C13H14F6N2O4/c1-4-5(2)7-9(23)20(10(24)12(14,15)16)6(3)8(22)21(7)11(25)13(17,18)19/h5-7H,4H2,1-3H3
InChIKeyLOHAHBMHVCOEGL-UHFFFAOYSA-N
MW376.25 g/mol
LogP1.64
Rot. Bonds2

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

3-butan-2-yl-6-methyl-1,4-bis(2,2,2-trifluoroacetyl)piperazine-2,5-dione (PubChem CID 587695) has the molecular formula C13H14F6N2O4 and a molecular weight of 376.25 g/mol. Its IUPAC name is 3-butan-2-yl-6-methyl-1,4-bis(2,2,2-trifluoroacetyl)piperazine-2,5-dione.

Molecular Properties

Compound Name3-butan-2-yl-6-methyl-1,4-bis(2,2,2-trifluoroacetyl)piperazine-2,5-dione
PubChem CID587695
Molecular FormulaC13H14F6N2O4
Molecular Weight376.25 g/mol
Exact Mass376.09
IUPAC Name3-butan-2-yl-6-methyl-1,4-bis(2,2,2-trifluoroacetyl)piperazine-2,5-dione
SMILESCCC(C)C1C(=O)N(C(=O)C(F)(F)F)C(C)C(=O)N1C(=O)C(F)(F)F
InChIInChI=1S/C13H14F6N2O4/c1-4-5(2)7-9(23)20(10(24)12(14,15)16)6(3)8(22)21(7)11(25)13(17,18)19/h5-7H,4H2,1-3H3
InChIKeyLOHAHBMHVCOEGL-UHFFFAOYSA-N
XLogP1.64
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.25
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-butan-2-yl-6-methyl-1,4-bis(2,2,2-trifluoroacetyl)piperazine-2,5-dione?
The IUPAC name of 3-butan-2-yl-6-methyl-1,4-bis(2,2,2-trifluoroacetyl)piperazine-2,5-dione (CID 587695) is 3-butan-2-yl-6-methyl-1,4-bis(2,2,2-trifluoroacetyl)piperazine-2,5-dione.
What is the SMILES notation for 3-butan-2-yl-6-methyl-1,4-bis(2,2,2-trifluoroacetyl)piperazine-2,5-dione?
The canonical SMILES for 3-butan-2-yl-6-methyl-1,4-bis(2,2,2-trifluoroacetyl)piperazine-2,5-dione is CCC(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-butan-2-yl-6-methyl-1,4-bis(2,2,2-trifluoroacetyl)piperazine-2,5-dione?
The InChIKey is LOHAHBMHVCOEGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F6N2O4/c1-4-5(2)7-9(23)20(10(24)12(14,15)16)6(3)8(22)21(7)11(25)13(17,18)19/h5-7H,4H2,1-3H3.
What are the key properties of 3-butan-2-yl-6-methyl-1,4-bis(2,2,2-trifluoroacetyl)piperazine-2,5-dione?
3-butan-2-yl-6-methyl-1,4-bis(2,2,2-trifluoroacetyl)piperazine-2,5-dione has a molecular weight of 376.25 g/mol, XLogP of 1.64, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butan-2-yl-6-methyl-1,4-bis(2,2,2-trifluoroacetyl)piperazine-2,5-dione is sourced from PubChem (CID 587695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).