3-methyl-6-(2-methylpropyl)-1-(4,4,4-trifluorobutyl)piperazine-2,5-dione

C13H21F3N2O2 — CID 115519220

IUPAC3-methyl-6-(2-methylpropyl)-1-(4,4,4-trifluorobutyl)piperazine-2,5-dione
SMILESCC(C)CC1C(=O)NC(C)C(=O)N1CCCC(F)(F)F
InChIInChI=1S/C13H21F3N2O2/c1-8(2)7-10-11(19)17-9(3)12(20)18(10)6-4-5-13(14,15)16/h8-10H,4-7H2,1-3H3,(H,17,19)
InChIKeyJIDLPAWXKQSFQW-UHFFFAOYSA-N
MW294.32 g/mol
LogP2.09
Rot. Bonds5

About 3-methyl-6-(2-methylpropyl)-1-(4,4,4-trifluorobutyl)piperazine-2,5-dione

3-methyl-6-(2-methylpropyl)-1-(4,4,4-trifluorobutyl)piperazine-2,5-dione (PubChem CID 115519220) has the molecular formula C13H21F3N2O2 and a molecular weight of 294.32 g/mol. Its IUPAC name is 3-methyl-6-(2-methylpropyl)-1-(4,4,4-trifluorobutyl)piperazine-2,5-dione.

Molecular Properties

Compound Name3-methyl-6-(2-methylpropyl)-1-(4,4,4-trifluorobutyl)piperazine-2,5-dione
PubChem CID115519220
Molecular FormulaC13H21F3N2O2
Molecular Weight294.32 g/mol
Exact Mass294.16
IUPAC Name3-methyl-6-(2-methylpropyl)-1-(4,4,4-trifluorobutyl)piperazine-2,5-dione
SMILESCC(C)CC1C(=O)NC(C)C(=O)N1CCCC(F)(F)F
InChIInChI=1S/C13H21F3N2O2/c1-8(2)7-10-11(19)17-9(3)12(20)18(10)6-4-5-13(14,15)16/h8-10H,4-7H2,1-3H3,(H,17,19)
InChIKeyJIDLPAWXKQSFQW-UHFFFAOYSA-N
XLogP2.09
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
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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Frequently Asked Questions

What is the IUPAC name of 3-methyl-6-(2-methylpropyl)-1-(4,4,4-trifluorobutyl)piperazine-2,5-dione?
The IUPAC name of 3-methyl-6-(2-methylpropyl)-1-(4,4,4-trifluorobutyl)piperazine-2,5-dione (CID 115519220) is 3-methyl-6-(2-methylpropyl)-1-(4,4,4-trifluorobutyl)piperazine-2,5-dione.
What is the SMILES notation for 3-methyl-6-(2-methylpropyl)-1-(4,4,4-trifluorobutyl)piperazine-2,5-dione?
The canonical SMILES for 3-methyl-6-(2-methylpropyl)-1-(4,4,4-trifluorobutyl)piperazine-2,5-dione is CC(C)CC1C(=O)NC(C)C(=O)N1CCCC(F)(F)F.
What is the InChIKey of 3-methyl-6-(2-methylpropyl)-1-(4,4,4-trifluorobutyl)piperazine-2,5-dione?
The InChIKey is JIDLPAWXKQSFQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F3N2O2/c1-8(2)7-10-11(19)17-9(3)12(20)18(10)6-4-5-13(14,15)16/h8-10H,4-7H2,1-3H3,(H,17,19).
What are the key properties of 3-methyl-6-(2-methylpropyl)-1-(4,4,4-trifluorobutyl)piperazine-2,5-dione?
3-methyl-6-(2-methylpropyl)-1-(4,4,4-trifluorobutyl)piperazine-2,5-dione has a molecular weight of 294.32 g/mol, XLogP of 2.09, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-6-(2-methylpropyl)-1-(4,4,4-trifluorobutyl)piperazine-2,5-dione is sourced from PubChem (CID 115519220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).