3,3-dimethyl-6-propan-2-yl-1-(4,4,4-trifluorobutyl)piperazine-2,5-dione

C13H21F3N2O2 — CID 115519251

IUPAC3,3-dimethyl-6-propan-2-yl-1-(4,4,4-trifluorobutyl)piperazine-2,5-dione
SMILESCC(C)C1C(=O)NC(C)(C)C(=O)N1CCCC(F)(F)F
InChIInChI=1S/C13H21F3N2O2/c1-8(2)9-10(19)17-12(3,4)11(20)18(9)7-5-6-13(14,15)16/h8-9H,5-7H2,1-4H3,(H,17,19)
InChIKeyPNTUVZVWYSIYMS-UHFFFAOYSA-N
MW294.32 g/mol
LogP2.09
Rot. Bonds4

About 3,3-dimethyl-6-propan-2-yl-1-(4,4,4-trifluorobutyl)piperazine-2,5-dione

3,3-dimethyl-6-propan-2-yl-1-(4,4,4-trifluorobutyl)piperazine-2,5-dione (PubChem CID 115519251) has the molecular formula C13H21F3N2O2 and a molecular weight of 294.32 g/mol. Its IUPAC name is 3,3-dimethyl-6-propan-2-yl-1-(4,4,4-trifluorobutyl)piperazine-2,5-dione.

Molecular Properties

Compound Name3,3-dimethyl-6-propan-2-yl-1-(4,4,4-trifluorobutyl)piperazine-2,5-dione
PubChem CID115519251
Molecular FormulaC13H21F3N2O2
Molecular Weight294.32 g/mol
Exact Mass294.16
IUPAC Name3,3-dimethyl-6-propan-2-yl-1-(4,4,4-trifluorobutyl)piperazine-2,5-dione
SMILESCC(C)C1C(=O)NC(C)(C)C(=O)N1CCCC(F)(F)F
InChIInChI=1S/C13H21F3N2O2/c1-8(2)9-10(19)17-12(3,4)11(20)18(9)7-5-6-13(14,15)16/h8-9H,5-7H2,1-4H3,(H,17,19)
InChIKeyPNTUVZVWYSIYMS-UHFFFAOYSA-N
XLogP2.09
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.32
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-but-3-ynyl-3,3-dimethyl-6-propan-2-ylpiperazine-2,5-dione
CID 64972499
3,3-dimethyl-6-propan-2-yl-1-(2-propan-2-ylsulfonylethyl)piperazine-2,5-dione
CID 106733527
3,3-dimethyl-1-[2-(2-methylimidazol-1-yl)ethyl]-6-propan-2-ylpiperazine-2,5-dione
CID 64901017
3-cyclopropyl-1-(3-fluoropropyl)-3-methyl-6-propan-2-ylpiperazine-2,5-dione
CID 81114687
3,3-dimethyl-1-[(2-methyltetrazol-5-yl)methyl]-6-propan-2-ylpiperazine-2,5-dione
CID 107056469
1-[2-(cyclohexen-1-yl)ethyl]-3,3-dimethyl-6-propan-2-ylpiperazine-2,5-dione
CID 107851383
1-(3-chloro-2-methylprop-2-enyl)-3,3-dimethyl-6-propan-2-ylpiperazine-2,5-dione
CID 106440656
3-ethyl-3-methyl-1-(5-methylhexyl)-6-propan-2-ylpiperazine-2,5-dione
CID 115327146
3,3-dimethyl-1-[(2-methylphenyl)methyl]-6-propan-2-ylpiperazine-2,5-dione
CID 64900825
3-cyclopropyl-1-(3,3-dimethylbutyl)-3-methyl-6-propan-2-ylpiperazine-2,5-dione
CID 64885748
3,3-dimethyl-6-(2-methylpropyl)-1-[2-(trifluoromethylsulfanyl)ethyl]piperazine-2,5-dione
CID 116627641
1-[(3-methoxyoxolan-3-yl)methyl]-3,3-dimethyl-6-propan-2-ylpiperazine-2,5-dione
CID 104766533

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-6-propan-2-yl-1-(4,4,4-trifluorobutyl)piperazine-2,5-dione?
The IUPAC name of 3,3-dimethyl-6-propan-2-yl-1-(4,4,4-trifluorobutyl)piperazine-2,5-dione (CID 115519251) is 3,3-dimethyl-6-propan-2-yl-1-(4,4,4-trifluorobutyl)piperazine-2,5-dione.
What is the SMILES notation for 3,3-dimethyl-6-propan-2-yl-1-(4,4,4-trifluorobutyl)piperazine-2,5-dione?
The canonical SMILES for 3,3-dimethyl-6-propan-2-yl-1-(4,4,4-trifluorobutyl)piperazine-2,5-dione is CC(C)C1C(=O)NC(C)(C)C(=O)N1CCCC(F)(F)F.
What is the InChIKey of 3,3-dimethyl-6-propan-2-yl-1-(4,4,4-trifluorobutyl)piperazine-2,5-dione?
The InChIKey is PNTUVZVWYSIYMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F3N2O2/c1-8(2)9-10(19)17-12(3,4)11(20)18(9)7-5-6-13(14,15)16/h8-9H,5-7H2,1-4H3,(H,17,19).
What are the key properties of 3,3-dimethyl-6-propan-2-yl-1-(4,4,4-trifluorobutyl)piperazine-2,5-dione?
3,3-dimethyl-6-propan-2-yl-1-(4,4,4-trifluorobutyl)piperazine-2,5-dione has a molecular weight of 294.32 g/mol, XLogP of 2.09, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-6-propan-2-yl-1-(4,4,4-trifluorobutyl)piperazine-2,5-dione is sourced from PubChem (CID 115519251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).