3,3-dimethyl-6-(2-methylpropyl)-1-[2-(trifluoromethylsulfanyl)ethyl]piperazine-2,5-dione

C13H21F3N2O2S — CID 116627641

IUPAC3,3-dimethyl-6-(2-methylpropyl)-1-[2-(trifluoromethylsulfanyl)ethyl]piperazine-2,5-dione
SMILESCC(C)CC1C(=O)NC(C)(C)C(=O)N1CCSC(F)(F)F
InChIInChI=1S/C13H21F3N2O2S/c1-8(2)7-9-10(19)17-12(3,4)11(20)18(9)5-6-21-13(14,15)16/h8-9H,5-7H2,1-4H3,(H,17,19)
InChIKeyAPWGWXIPNYEWSP-UHFFFAOYSA-N
MW326.38 g/mol
LogP2.39
Rot. Bonds5

About 3,3-dimethyl-6-(2-methylpropyl)-1-[2-(trifluoromethylsulfanyl)ethyl]piperazine-2,5-dione

3,3-dimethyl-6-(2-methylpropyl)-1-[2-(trifluoromethylsulfanyl)ethyl]piperazine-2,5-dione (PubChem CID 116627641) has the molecular formula C13H21F3N2O2S and a molecular weight of 326.38 g/mol. Its IUPAC name is 3,3-dimethyl-6-(2-methylpropyl)-1-[2-(trifluoromethylsulfanyl)ethyl]piperazine-2,5-dione.

Molecular Properties

Compound Name3,3-dimethyl-6-(2-methylpropyl)-1-[2-(trifluoromethylsulfanyl)ethyl]piperazine-2,5-dione
PubChem CID116627641
Molecular FormulaC13H21F3N2O2S
Molecular Weight326.38 g/mol
Exact Mass326.13
IUPAC Name3,3-dimethyl-6-(2-methylpropyl)-1-[2-(trifluoromethylsulfanyl)ethyl]piperazine-2,5-dione
SMILESCC(C)CC1C(=O)NC(C)(C)C(=O)N1CCSC(F)(F)F
InChIInChI=1S/C13H21F3N2O2S/c1-8(2)7-9-10(19)17-12(3,4)11(20)18(9)5-6-21-13(14,15)16/h8-9H,5-7H2,1-4H3,(H,17,19)
InChIKeyAPWGWXIPNYEWSP-UHFFFAOYSA-N
XLogP2.39
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.38
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-methyl-6-(2-methylpropyl)-1-[2-(trifluoromethylsulfanyl)ethyl]piperazine-2,5-dione
CID 116627625
3,3-dimethyl-1-[2-(2-methylpropoxy)ethyl]-6-(2-methylpropyl)piperazine-2,5-dione
CID 106458979
1-benzyl-3,3-dimethyl-6-(2-methylpropyl)piperazine-2,5-dione
CID 12032341
2,5-bis(2-methylpropyl)-3-[2-(trifluoromethylsulfanyl)ethyl]imidazolidin-4-one
CID 106433344
3,3,6,6-tetramethyl-1-[2-(trifluoromethylsulfanyl)ethyl]piperazine-2,5-dione
CID 116627644
3,3-diethyl-6-(2-methylpropyl)-1-propylpiperazine-2,5-dione
CID 64884826
3,3-dimethyl-6-propan-2-yl-1-(4,4,4-trifluorobutyl)piperazine-2,5-dione
CID 115519251
8-(2-methylpropyl)-9-(2,2,2-trifluoroethyl)-6,9-diazaspiro[4.5]decane-7,10-dione
CID 64887040
8-methyl-9-[2-(trifluoromethylsulfanyl)ethyl]-6,9-diazaspiro[4.5]decane-7,10-dione
CID 116627679
6-butan-2-yl-3-methyl-1-[2-(trifluoromethylsulfanyl)ethyl]piperazine-2,5-dione
CID 116627618
3-ethyl-3-methyl-1,6-bis(2-methylpropyl)piperazine-2,5-dione
CID 64885290
3,3-dimethyl-6-propyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]piperazine-2,5-dione
CID 64901967

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-6-(2-methylpropyl)-1-[2-(trifluoromethylsulfanyl)ethyl]piperazine-2,5-dione?
The IUPAC name of 3,3-dimethyl-6-(2-methylpropyl)-1-[2-(trifluoromethylsulfanyl)ethyl]piperazine-2,5-dione (CID 116627641) is 3,3-dimethyl-6-(2-methylpropyl)-1-[2-(trifluoromethylsulfanyl)ethyl]piperazine-2,5-dione.
What is the SMILES notation for 3,3-dimethyl-6-(2-methylpropyl)-1-[2-(trifluoromethylsulfanyl)ethyl]piperazine-2,5-dione?
The canonical SMILES for 3,3-dimethyl-6-(2-methylpropyl)-1-[2-(trifluoromethylsulfanyl)ethyl]piperazine-2,5-dione is CC(C)CC1C(=O)NC(C)(C)C(=O)N1CCSC(F)(F)F.
What is the InChIKey of 3,3-dimethyl-6-(2-methylpropyl)-1-[2-(trifluoromethylsulfanyl)ethyl]piperazine-2,5-dione?
The InChIKey is APWGWXIPNYEWSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F3N2O2S/c1-8(2)7-9-10(19)17-12(3,4)11(20)18(9)5-6-21-13(14,15)16/h8-9H,5-7H2,1-4H3,(H,17,19).
What are the key properties of 3,3-dimethyl-6-(2-methylpropyl)-1-[2-(trifluoromethylsulfanyl)ethyl]piperazine-2,5-dione?
3,3-dimethyl-6-(2-methylpropyl)-1-[2-(trifluoromethylsulfanyl)ethyl]piperazine-2,5-dione has a molecular weight of 326.38 g/mol, XLogP of 2.39, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-6-(2-methylpropyl)-1-[2-(trifluoromethylsulfanyl)ethyl]piperazine-2,5-dione is sourced from PubChem (CID 116627641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).