3,4-ditert-butyl-1-(trifluoromethyl)pyrrolidine-2,5-dione

C13H20F3NO2 — CID 118052439

IUPAC3,4-ditert-butyl-1-(trifluoromethyl)pyrrolidine-2,5-dione
SMILESCC(C)(C)C1C(=O)N(C(F)(F)F)C(=O)C1C(C)(C)C
InChIInChI=1S/C13H20F3NO2/c1-11(2,3)7-8(12(4,5)6)10(19)17(9(7)18)13(14,15)16/h7-8H,1-6H3
InChIKeyYIDFXFUJIXUBFG-UHFFFAOYSA-N
MW279.30 g/mol
LogP3.20
Rot. Bonds

About 3,4-ditert-butyl-1-(trifluoromethyl)pyrrolidine-2,5-dione

3,4-ditert-butyl-1-(trifluoromethyl)pyrrolidine-2,5-dione (PubChem CID 118052439) has the molecular formula C13H20F3NO2 and a molecular weight of 279.30 g/mol. Its IUPAC name is 3,4-ditert-butyl-1-(trifluoromethyl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name3,4-ditert-butyl-1-(trifluoromethyl)pyrrolidine-2,5-dione
PubChem CID118052439
Molecular FormulaC13H20F3NO2
Molecular Weight279.30 g/mol
Exact Mass279.14
IUPAC Name3,4-ditert-butyl-1-(trifluoromethyl)pyrrolidine-2,5-dione
SMILESCC(C)(C)C1C(=O)N(C(F)(F)F)C(=O)C1C(C)(C)C
InChIInChI=1S/C13H20F3NO2/c1-11(2,3)7-8(12(4,5)6)10(19)17(9(7)18)13(14,15)16/h7-8H,1-6H3
InChIKeyYIDFXFUJIXUBFG-UHFFFAOYSA-N
XLogP3.20
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

3-(2,2-Dimethylpropyl)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
CID 118329651
3-propan-2-yl-1-[(6R)-7,7,7-trifluoro-6-methylheptyl]pyrrolidine-2,5-dione
CID 130233326
3,4-Ditert-butyl-1-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)pyrrolidine-2,5-dione
CID 145105247
3-Ethyl-3-methyl-1-(trifluoromethyl)pyrrolidine-2,5-dione
CID 155407493
3,4-Ditert-butyl-1-(trifluoromethylsulfonyl)pyrrolidine-2,5-dione
CID 156454574
3-Tert-butyl-3-methyl-1-(2,2,2-trifluoroethyl)pyrrolidine-2,5-dione
CID 157220012
3-(2,2-Dimethylpropyl)-3-methyl-1-(2,2,2-trifluoroethyl)pyrrolidine-2,5-dione
CID 157234863
3,4-Ditert-butyl-1-methylpyrrolidine-2,5-dione
CID 15050803
3-Tert-butyl-1-(2-methylpropanoyl)pyrrolidine-2,5-dione
CID 23547689
3,4-Diethyl-1,3,4-trimethylpyrrolidine-2,5-dione
CID 54209506
1-(2-Methylpropanoyl)-3-propan-2-ylpyrrolidine-2,5-dione
CID 57724720
3-Tert-butyl-1-(2,2-dimethylpropanoyl)pyrrolidine-2,5-dione
CID 57895359

Frequently Asked Questions

What is the IUPAC name of 3,4-ditert-butyl-1-(trifluoromethyl)pyrrolidine-2,5-dione?
The IUPAC name of 3,4-ditert-butyl-1-(trifluoromethyl)pyrrolidine-2,5-dione (CID 118052439) is 3,4-ditert-butyl-1-(trifluoromethyl)pyrrolidine-2,5-dione.
What is the SMILES notation for 3,4-ditert-butyl-1-(trifluoromethyl)pyrrolidine-2,5-dione?
The canonical SMILES for 3,4-ditert-butyl-1-(trifluoromethyl)pyrrolidine-2,5-dione is CC(C)(C)C1C(=O)N(C(F)(F)F)C(=O)C1C(C)(C)C.
What is the InChIKey of 3,4-ditert-butyl-1-(trifluoromethyl)pyrrolidine-2,5-dione?
The InChIKey is YIDFXFUJIXUBFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F3NO2/c1-11(2,3)7-8(12(4,5)6)10(19)17(9(7)18)13(14,15)16/h7-8H,1-6H3.
What are the key properties of 3,4-ditert-butyl-1-(trifluoromethyl)pyrrolidine-2,5-dione?
3,4-ditert-butyl-1-(trifluoromethyl)pyrrolidine-2,5-dione has a molecular weight of 279.30 g/mol, XLogP of 3.20, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-ditert-butyl-1-(trifluoromethyl)pyrrolidine-2,5-dione is sourced from PubChem (CID 118052439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).