6-butan-2-yl-3-methyl-1-[2-(trifluoromethylsulfanyl)ethyl]piperazine-2,5-dione

C12H19F3N2O2S — CID 116627618

IUPAC6-butan-2-yl-3-methyl-1-[2-(trifluoromethylsulfanyl)ethyl]piperazine-2,5-dione
SMILESCCC(C)C1C(=O)NC(C)C(=O)N1CCSC(F)(F)F
InChIInChI=1S/C12H19F3N2O2S/c1-4-7(2)9-10(18)16-8(3)11(19)17(9)5-6-20-12(13,14)15/h7-9H,4-6H2,1-3H3,(H,16,18)
InChIKeyCJJVBANQMLKPRQ-UHFFFAOYSA-N
MW312.36 g/mol
LogP2.00
Rot. Bonds5

About 6-butan-2-yl-3-methyl-1-[2-(trifluoromethylsulfanyl)ethyl]piperazine-2,5-dione

6-butan-2-yl-3-methyl-1-[2-(trifluoromethylsulfanyl)ethyl]piperazine-2,5-dione (PubChem CID 116627618) has the molecular formula C12H19F3N2O2S and a molecular weight of 312.36 g/mol. Its IUPAC name is 6-butan-2-yl-3-methyl-1-[2-(trifluoromethylsulfanyl)ethyl]piperazine-2,5-dione.

Molecular Properties

Compound Name6-butan-2-yl-3-methyl-1-[2-(trifluoromethylsulfanyl)ethyl]piperazine-2,5-dione
PubChem CID116627618
Molecular FormulaC12H19F3N2O2S
Molecular Weight312.36 g/mol
Exact Mass312.11
IUPAC Name6-butan-2-yl-3-methyl-1-[2-(trifluoromethylsulfanyl)ethyl]piperazine-2,5-dione
SMILESCCC(C)C1C(=O)NC(C)C(=O)N1CCSC(F)(F)F
InChIInChI=1S/C12H19F3N2O2S/c1-4-7(2)9-10(18)16-8(3)11(19)17(9)5-6-20-12(13,14)15/h7-9H,4-6H2,1-3H3,(H,16,18)
InChIKeyCJJVBANQMLKPRQ-UHFFFAOYSA-N
XLogP2.00
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.36
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

6-butan-2-yl-1-(3,3-dimethylbutyl)-3-methylpiperazine-2,5-dione
CID 64872717
3-methyl-6-(2-methylpropyl)-1-[2-(trifluoromethylsulfanyl)ethyl]piperazine-2,5-dione
CID 116627625
6-butan-2-yl-1-[(E)-3-chloroprop-2-enyl]-3-methylpiperazine-2,5-dione
CID 107902008
6-butan-2-yl-3-propan-2-yl-1-(3,3,3-trifluoropropyl)piperazine-2,5-dione
CID 64872817
1-[(2-bromophenyl)methyl]-6-butan-2-yl-3-methylpiperazine-2,5-dione
CID 64872913
1-(2-fluoroethyl)-3-methyl-6-propan-2-ylpiperazine-2,5-dione
CID 80696895
6-methyl-3-propyl-1-[2-(trifluoromethylsulfanyl)ethyl]piperazine-2,5-dione
CID 116627626
3-tert-butyl-6-methyl-1-[2-(trifluoromethylsulfanyl)ethyl]piperazine-2,5-dione
CID 116627661
6-butan-2-yl-3-methyl-1-[(3-methylphenyl)methyl]piperazine-2,5-dione
CID 64873895
2,5-bis(2-methylpropyl)-3-[2-(trifluoromethylsulfanyl)ethyl]imidazolidin-4-one
CID 106433344
1-[(3-bromothiophen-2-yl)methyl]-6-butan-2-yl-3-methylpiperazine-2,5-dione
CID 64872716
3,6-dicyclopropyl-1-[2-(trifluoromethylsulfanyl)ethyl]piperazine-2,5-dione
CID 116627691

Frequently Asked Questions

What is the IUPAC name of 6-butan-2-yl-3-methyl-1-[2-(trifluoromethylsulfanyl)ethyl]piperazine-2,5-dione?
The IUPAC name of 6-butan-2-yl-3-methyl-1-[2-(trifluoromethylsulfanyl)ethyl]piperazine-2,5-dione (CID 116627618) is 6-butan-2-yl-3-methyl-1-[2-(trifluoromethylsulfanyl)ethyl]piperazine-2,5-dione.
What is the SMILES notation for 6-butan-2-yl-3-methyl-1-[2-(trifluoromethylsulfanyl)ethyl]piperazine-2,5-dione?
The canonical SMILES for 6-butan-2-yl-3-methyl-1-[2-(trifluoromethylsulfanyl)ethyl]piperazine-2,5-dione is CCC(C)C1C(=O)NC(C)C(=O)N1CCSC(F)(F)F.
What is the InChIKey of 6-butan-2-yl-3-methyl-1-[2-(trifluoromethylsulfanyl)ethyl]piperazine-2,5-dione?
The InChIKey is CJJVBANQMLKPRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3N2O2S/c1-4-7(2)9-10(18)16-8(3)11(19)17(9)5-6-20-12(13,14)15/h7-9H,4-6H2,1-3H3,(H,16,18).
What are the key properties of 6-butan-2-yl-3-methyl-1-[2-(trifluoromethylsulfanyl)ethyl]piperazine-2,5-dione?
6-butan-2-yl-3-methyl-1-[2-(trifluoromethylsulfanyl)ethyl]piperazine-2,5-dione has a molecular weight of 312.36 g/mol, XLogP of 2.00, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butan-2-yl-3-methyl-1-[2-(trifluoromethylsulfanyl)ethyl]piperazine-2,5-dione is sourced from PubChem (CID 116627618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).