3,3-diethyl-1-[2-(trifluoromethylsulfanyl)ethyl]piperazine-2,5-dione

C11H17F3N2O2S — CID 116627721

IUPAC3,3-diethyl-1-[2-(trifluoromethylsulfanyl)ethyl]piperazine-2,5-dione
SMILESCCC1(CC)NC(=O)CN(CCSC(F)(F)F)C1=O
InChIInChI=1S/C11H17F3N2O2S/c1-3-10(4-2)9(18)16(7-8(17)15-10)5-6-19-11(12,13)14/h3-7H2,1-2H3,(H,15,17)
InChIKeyNZVUHFKTBKIWBB-UHFFFAOYSA-N
MW298.33 g/mol
LogP1.76
Rot. Bonds5

About 3,3-diethyl-1-[2-(trifluoromethylsulfanyl)ethyl]piperazine-2,5-dione

3,3-diethyl-1-[2-(trifluoromethylsulfanyl)ethyl]piperazine-2,5-dione (PubChem CID 116627721) has the molecular formula C11H17F3N2O2S and a molecular weight of 298.33 g/mol. Its IUPAC name is 3,3-diethyl-1-[2-(trifluoromethylsulfanyl)ethyl]piperazine-2,5-dione.

Molecular Properties

Compound Name3,3-diethyl-1-[2-(trifluoromethylsulfanyl)ethyl]piperazine-2,5-dione
PubChem CID116627721
Molecular FormulaC11H17F3N2O2S
Molecular Weight298.33 g/mol
Exact Mass298.10
IUPAC Name3,3-diethyl-1-[2-(trifluoromethylsulfanyl)ethyl]piperazine-2,5-dione
SMILESCCC1(CC)NC(=O)CN(CCSC(F)(F)F)C1=O
InChIInChI=1S/C11H17F3N2O2S/c1-3-10(4-2)9(18)16(7-8(17)15-10)5-6-19-11(12,13)14/h3-7H2,1-2H3,(H,15,17)
InChIKeyNZVUHFKTBKIWBB-UHFFFAOYSA-N
XLogP1.76
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.33
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2,2-dimethylpropyl)-3,3-diethylpiperazine-2,5-dione
CID 64963911
3,3-diethyl-1-(2-ethylsulfinylethyl)piperazine-2,5-dione
CID 113495315
3,3-diethyl-1-(4-methylpentyl)piperazine-2,5-dione
CID 64969958
1-(cyclopropylmethyl)-3,3-diethylpiperazine-2,5-dione
CID 64882149
3,3-diethyl-1-(2-methylprop-2-enyl)piperazine-2,5-dione
CID 114619343
1-(cyclopentylmethyl)-3,3-diethylpiperazine-2,5-dione
CID 64884500
3,3-diethyl-1-(2-methyl-2-methylsulfonylpropyl)piperazine-2,5-dione
CID 79551117
3,3-diethyl-1-[(2-methyltetrazol-5-yl)methyl]piperazine-2,5-dione
CID 107057025
3-ethyl-3-methyl-1-(5,5,5-trifluoropentyl)piperazine-2,5-dione
CID 115522526
3,3-diethyl-1-[3-(oxolan-2-yl)propyl]piperazine-2,5-dione
CID 65170452
5-methyl-1-[2-(trifluoromethylsulfanyl)ethyl]-1,3-diazinane-2,4-dione
CID 106433160
1-[(3-bromo-5-fluorophenyl)methyl]-3,3-diethylpiperazine-2,5-dione
CID 79697958

Frequently Asked Questions

What is the IUPAC name of 3,3-diethyl-1-[2-(trifluoromethylsulfanyl)ethyl]piperazine-2,5-dione?
The IUPAC name of 3,3-diethyl-1-[2-(trifluoromethylsulfanyl)ethyl]piperazine-2,5-dione (CID 116627721) is 3,3-diethyl-1-[2-(trifluoromethylsulfanyl)ethyl]piperazine-2,5-dione.
What is the SMILES notation for 3,3-diethyl-1-[2-(trifluoromethylsulfanyl)ethyl]piperazine-2,5-dione?
The canonical SMILES for 3,3-diethyl-1-[2-(trifluoromethylsulfanyl)ethyl]piperazine-2,5-dione is CCC1(CC)NC(=O)CN(CCSC(F)(F)F)C1=O.
What is the InChIKey of 3,3-diethyl-1-[2-(trifluoromethylsulfanyl)ethyl]piperazine-2,5-dione?
The InChIKey is NZVUHFKTBKIWBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F3N2O2S/c1-3-10(4-2)9(18)16(7-8(17)15-10)5-6-19-11(12,13)14/h3-7H2,1-2H3,(H,15,17).
What are the key properties of 3,3-diethyl-1-[2-(trifluoromethylsulfanyl)ethyl]piperazine-2,5-dione?
3,3-diethyl-1-[2-(trifluoromethylsulfanyl)ethyl]piperazine-2,5-dione has a molecular weight of 298.33 g/mol, XLogP of 1.76, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diethyl-1-[2-(trifluoromethylsulfanyl)ethyl]piperazine-2,5-dione is sourced from PubChem (CID 116627721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).