3-butan-2-yl-6-methyl-1-(2,2,3,3-tetrafluoropropyl)piperazine-2,5-dione

C12H18F4N2O2 — CID 106290775

IUPAC3-butan-2-yl-6-methyl-1-(2,2,3,3-tetrafluoropropyl)piperazine-2,5-dione
SMILESCCC(C)C1NC(=O)C(C)N(CC(F)(F)C(F)F)C1=O
InChIInChI=1S/C12H18F4N2O2/c1-4-6(2)8-10(20)18(7(3)9(19)17-8)5-12(15,16)11(13)14/h6-8,11H,4-5H2,1-3H3,(H,17,19)
InChIKeyJJLQWTXWUALJCP-UHFFFAOYSA-N
MW298.28 g/mol
LogP1.65
Rot. Bonds5

About 3-butan-2-yl-6-methyl-1-(2,2,3,3-tetrafluoropropyl)piperazine-2,5-dione

3-butan-2-yl-6-methyl-1-(2,2,3,3-tetrafluoropropyl)piperazine-2,5-dione (PubChem CID 106290775) has the molecular formula C12H18F4N2O2 and a molecular weight of 298.28 g/mol. Its IUPAC name is 3-butan-2-yl-6-methyl-1-(2,2,3,3-tetrafluoropropyl)piperazine-2,5-dione.

Molecular Properties

Compound Name3-butan-2-yl-6-methyl-1-(2,2,3,3-tetrafluoropropyl)piperazine-2,5-dione
PubChem CID106290775
Molecular FormulaC12H18F4N2O2
Molecular Weight298.28 g/mol
Exact Mass298.13
IUPAC Name3-butan-2-yl-6-methyl-1-(2,2,3,3-tetrafluoropropyl)piperazine-2,5-dione
SMILESCCC(C)C1NC(=O)C(C)N(CC(F)(F)C(F)F)C1=O
InChIInChI=1S/C12H18F4N2O2/c1-4-6(2)8-10(20)18(7(3)9(19)17-8)5-12(15,16)11(13)14/h6-8,11H,4-5H2,1-3H3,(H,17,19)
InChIKeyJJLQWTXWUALJCP-UHFFFAOYSA-N
XLogP1.65
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.28
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze 3-butan-2-yl-6-methyl-1-(2,2,3,3-tetrafluoropropyl)piperazine-2,5-dione with MolForge

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Related Compounds

3-butan-2-yl-1-(2,3-dimethylbutyl)-6-methylpiperazine-2,5-dione
CID 64973180
3-butan-2-yl-6-methyl-1-(2-methylpentyl)piperazine-2,5-dione
CID 64901941
3-butan-2-yl-1-[(E)-but-2-enyl]-6-methylpiperazine-2,5-dione
CID 114013986
3-butan-2-yl-6-methyl-1-(2-propan-2-ylsulfonylethyl)piperazine-2,5-dione
CID 106733586
3-butan-2-yl-6-methyl-1-(3-methylpentan-3-yl)piperazine-2,5-dione
CID 106329188
3-butan-2-yl-6-methyl-1-(1,2-oxazol-5-ylmethyl)piperazine-2,5-dione
CID 106422209
3-methyl-6-propan-2-yl-1-(2,2,3,3-tetrafluoropropyl)piperazine-2,5-dione
CID 106290691
3-butan-2-yl-6-methyl-1-[(2-methylphenyl)methyl]piperazine-2,5-dione
CID 64902888
3-butan-2-yl-1-[(5-ethylthiophen-2-yl)methyl]-6-methylpiperazine-2,5-dione
CID 64901564
3-butan-2-yl-1-[(2-chlorophenyl)methyl]-6-methylpiperazine-2,5-dione
CID 64901749
3-butan-2-yl-1-(1-cyclopropylethyl)-6-methylpiperazine-2,5-dione
CID 64960605
3-butan-2-yl-7-methyl-1-(3,3,3-trifluoropropyl)-1,4-diazepane-2,5-dione
CID 64883336

Frequently Asked Questions

What is the IUPAC name of 3-butan-2-yl-6-methyl-1-(2,2,3,3-tetrafluoropropyl)piperazine-2,5-dione?
The IUPAC name of 3-butan-2-yl-6-methyl-1-(2,2,3,3-tetrafluoropropyl)piperazine-2,5-dione (CID 106290775) is 3-butan-2-yl-6-methyl-1-(2,2,3,3-tetrafluoropropyl)piperazine-2,5-dione.
What is the SMILES notation for 3-butan-2-yl-6-methyl-1-(2,2,3,3-tetrafluoropropyl)piperazine-2,5-dione?
The canonical SMILES for 3-butan-2-yl-6-methyl-1-(2,2,3,3-tetrafluoropropyl)piperazine-2,5-dione is CCC(C)C1NC(=O)C(C)N(CC(F)(F)C(F)F)C1=O.
What is the InChIKey of 3-butan-2-yl-6-methyl-1-(2,2,3,3-tetrafluoropropyl)piperazine-2,5-dione?
The InChIKey is JJLQWTXWUALJCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F4N2O2/c1-4-6(2)8-10(20)18(7(3)9(19)17-8)5-12(15,16)11(13)14/h6-8,11H,4-5H2,1-3H3,(H,17,19).
What are the key properties of 3-butan-2-yl-6-methyl-1-(2,2,3,3-tetrafluoropropyl)piperazine-2,5-dione?
3-butan-2-yl-6-methyl-1-(2,2,3,3-tetrafluoropropyl)piperazine-2,5-dione has a molecular weight of 298.28 g/mol, XLogP of 1.65, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butan-2-yl-6-methyl-1-(2,2,3,3-tetrafluoropropyl)piperazine-2,5-dione is sourced from PubChem (CID 106290775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).