3,3,6-trimethyl-1-(2,3,5,6-tetrafluorophenyl)piperazine-2,5-dione

C13H12F4N2O2 — CID 107646480

IUPAC3,3,6-trimethyl-1-(2,3,5,6-tetrafluorophenyl)piperazine-2,5-dione
SMILESCC1C(=O)NC(C)(C)C(=O)N1c1c(F)c(F)cc(F)c1F
InChIInChI=1S/C13H12F4N2O2/c1-5-11(20)18-13(2,3)12(21)19(5)10-8(16)6(14)4-7(15)9(10)17/h4-5H,1-3H3,(H,18,20)
InChIKeyXGMGHRXZLQTSQG-UHFFFAOYSA-N
MW304.24 g/mol
LogP1.87
Rot. Bonds1

About 3,3,6-trimethyl-1-(2,3,5,6-tetrafluorophenyl)piperazine-2,5-dione

3,3,6-trimethyl-1-(2,3,5,6-tetrafluorophenyl)piperazine-2,5-dione (PubChem CID 107646480) has the molecular formula C13H12F4N2O2 and a molecular weight of 304.24 g/mol. Its IUPAC name is 3,3,6-trimethyl-1-(2,3,5,6-tetrafluorophenyl)piperazine-2,5-dione.

Molecular Properties

Compound Name3,3,6-trimethyl-1-(2,3,5,6-tetrafluorophenyl)piperazine-2,5-dione
PubChem CID107646480
Molecular FormulaC13H12F4N2O2
Molecular Weight304.24 g/mol
Exact Mass304.08
IUPAC Name3,3,6-trimethyl-1-(2,3,5,6-tetrafluorophenyl)piperazine-2,5-dione
SMILESCC1C(=O)NC(C)(C)C(=O)N1c1c(F)c(F)cc(F)c1F
InChIInChI=1S/C13H12F4N2O2/c1-5-11(20)18-13(2,3)12(21)19(5)10-8(16)6(14)4-7(15)9(10)17/h4-5H,1-3H3,(H,18,20)
InChIKeyXGMGHRXZLQTSQG-UHFFFAOYSA-N
XLogP1.87
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.24
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze 3,3,6-trimethyl-1-(2,3,5,6-tetrafluorophenyl)piperazine-2,5-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3-chloro-5-fluorophenyl)-3,3,6-trimethylpiperazine-2,5-dione
CID 107370927
1-(5-fluoro-2-methylphenyl)-3,3,6-trimethylpiperazine-2,5-dione
CID 64958983
3,3-dimethyl-1-(2,3,5,6-tetrafluorophenyl)piperazine-2,5-dione
CID 107646468
1-(3-bromo-5-methoxyphenyl)-3,3,6-trimethylpiperazine-2,5-dione
CID 82858572
1-(2-chloro-4,6-difluorophenyl)-3-ethyl-3,6-dimethylpiperazine-2,5-dione
CID 83075422
1-(4-bromo-2-chlorophenyl)-3,3,6-trimethylpiperazine-2,5-dione
CID 64963404
1-(2-bromo-5-chloro-4-methylphenyl)-3,3,6-trimethylpiperazine-2,5-dione
CID 104725441
1-(2-methoxy-5-methylphenyl)-3,3,6-trimethylpiperazine-2,5-dione
CID 64956788
1-(3-ethoxyphenyl)-3,3,6-trimethylpiperazine-2,5-dione
CID 64966676
6-ethyl-3,3-dimethyl-1-(2,3,4-trifluorophenyl)piperazine-2,5-dione
CID 64956770
1-(1,3-benzothiazol-6-yl)-3,3,6-trimethylpiperazine-2,5-dione
CID 107806707
1-(3,5-dichloro-4-fluorophenyl)-3-ethyl-3,6-dimethylpiperazine-2,5-dione
CID 107580227

Frequently Asked Questions

What is the IUPAC name of 3,3,6-trimethyl-1-(2,3,5,6-tetrafluorophenyl)piperazine-2,5-dione?
The IUPAC name of 3,3,6-trimethyl-1-(2,3,5,6-tetrafluorophenyl)piperazine-2,5-dione (CID 107646480) is 3,3,6-trimethyl-1-(2,3,5,6-tetrafluorophenyl)piperazine-2,5-dione.
What is the SMILES notation for 3,3,6-trimethyl-1-(2,3,5,6-tetrafluorophenyl)piperazine-2,5-dione?
The canonical SMILES for 3,3,6-trimethyl-1-(2,3,5,6-tetrafluorophenyl)piperazine-2,5-dione is CC1C(=O)NC(C)(C)C(=O)N1c1c(F)c(F)cc(F)c1F.
What is the InChIKey of 3,3,6-trimethyl-1-(2,3,5,6-tetrafluorophenyl)piperazine-2,5-dione?
The InChIKey is XGMGHRXZLQTSQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F4N2O2/c1-5-11(20)18-13(2,3)12(21)19(5)10-8(16)6(14)4-7(15)9(10)17/h4-5H,1-3H3,(H,18,20).
What are the key properties of 3,3,6-trimethyl-1-(2,3,5,6-tetrafluorophenyl)piperazine-2,5-dione?
3,3,6-trimethyl-1-(2,3,5,6-tetrafluorophenyl)piperazine-2,5-dione has a molecular weight of 304.24 g/mol, XLogP of 1.87, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,6-trimethyl-1-(2,3,5,6-tetrafluorophenyl)piperazine-2,5-dione is sourced from PubChem (CID 107646480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).