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

C9H6F6N2O4 — CID 550419

IUPAC3-methyl-1,4-bis(2,2,2-trifluoroacetyl)piperazine-2,5-dione
SMILESCC1C(=O)N(C(=O)C(F)(F)F)CC(=O)N1C(=O)C(F)(F)F
InChIInChI=1S/C9H6F6N2O4/c1-3-5(19)16(6(20)8(10,11)12)2-4(18)17(3)7(21)9(13,14)15/h3H,2H2,1H3
InChIKeyLKTABFHVERHIMP-UHFFFAOYSA-N
MW320.15 g/mol
LogP0.22
Rot. Bonds

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

3-methyl-1,4-bis(2,2,2-trifluoroacetyl)piperazine-2,5-dione (PubChem CID 550419) has the molecular formula C9H6F6N2O4 and a molecular weight of 320.15 g/mol. Its IUPAC name is 3-methyl-1,4-bis(2,2,2-trifluoroacetyl)piperazine-2,5-dione.

Molecular Properties

Compound Name3-methyl-1,4-bis(2,2,2-trifluoroacetyl)piperazine-2,5-dione
PubChem CID550419
Molecular FormulaC9H6F6N2O4
Molecular Weight320.15 g/mol
Exact Mass320.02
IUPAC Name3-methyl-1,4-bis(2,2,2-trifluoroacetyl)piperazine-2,5-dione
SMILESCC1C(=O)N(C(=O)C(F)(F)F)CC(=O)N1C(=O)C(F)(F)F
InChIInChI=1S/C9H6F6N2O4/c1-3-5(19)16(6(20)8(10,11)12)2-4(18)17(3)7(21)9(13,14)15/h3H,2H2,1H3
InChIKeyLKTABFHVERHIMP-UHFFFAOYSA-N
XLogP0.22
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.15
LogP ≤ 50.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-oxo-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxylic acid
CID 3016456
1-(3,4-dimethylpyrrolidin-1-yl)-2,2,2-trifluoroethanone
CID 79036490
2,2,2-trifluoro-1-(3-methyl-4-methylidenepiperidin-1-yl)ethanone
CID 142998132
2,2,2-trifluoro-1-[(2R)-2-methylazetidin-1-yl]ethanone
CID 171796784
8-(2,2,2-trifluoroacetyl)-8-azabicyclo[3.2.1]octan-3-one
CID 15252306
2,2,2-trifluoro-N-[1-methyl-4-oxo-3-(2,2,2-trifluoroacetyl)imidazolidin-2-ylidene]acetamide
CID 91737313
1-[5-(2-chloroethyl)-2-methyl-2,3-dihydroindol-1-yl]-2,2,2-trifluoroethanone
CID 82260529
3-butan-2-yl-6-(2-methylpropyl)-1,4-bis(2,2,2-trifluoroacetyl)piperazine-2,5-dione
CID 550216
2-bromo-1-[2-methyl-1-(2,2,2-trifluoroacetyl)-2,3-dihydroindol-5-yl]propan-1-one
CID 82258686
2,2,2-trifluoro-1-[(1R,5S)-3-hydroxy-6-azabicyclo[3.1.1]heptan-6-yl]ethanone
CID 167724218
1-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]azetidin-2-one
CID 135298816
2-methyl-5-(2-nitrobenzoyl)-1-(2,2,2-trifluoroacetyl)-2,3-dihydro-1,5-benzodiazepin-4-one
CID 139224774

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1,4-bis(2,2,2-trifluoroacetyl)piperazine-2,5-dione?
The IUPAC name of 3-methyl-1,4-bis(2,2,2-trifluoroacetyl)piperazine-2,5-dione (CID 550419) is 3-methyl-1,4-bis(2,2,2-trifluoroacetyl)piperazine-2,5-dione.
What is the SMILES notation for 3-methyl-1,4-bis(2,2,2-trifluoroacetyl)piperazine-2,5-dione?
The canonical SMILES for 3-methyl-1,4-bis(2,2,2-trifluoroacetyl)piperazine-2,5-dione is CC1C(=O)N(C(=O)C(F)(F)F)CC(=O)N1C(=O)C(F)(F)F.
What is the InChIKey of 3-methyl-1,4-bis(2,2,2-trifluoroacetyl)piperazine-2,5-dione?
The InChIKey is LKTABFHVERHIMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F6N2O4/c1-3-5(19)16(6(20)8(10,11)12)2-4(18)17(3)7(21)9(13,14)15/h3H,2H2,1H3.
What are the key properties of 3-methyl-1,4-bis(2,2,2-trifluoroacetyl)piperazine-2,5-dione?
3-methyl-1,4-bis(2,2,2-trifluoroacetyl)piperazine-2,5-dione has a molecular weight of 320.15 g/mol, XLogP of 0.22, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1,4-bis(2,2,2-trifluoroacetyl)piperazine-2,5-dione is sourced from PubChem (CID 550419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).