3-methyl-3-propan-2-yl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrolidine-2,5-dione

C13H20F3NO3 — CID 78900317

IUPAC3-methyl-3-propan-2-yl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrolidine-2,5-dione
SMILESCC(C)C1(C)CC(=O)N(CCCOCC(F)(F)F)C1=O
InChIInChI=1S/C13H20F3NO3/c1-9(2)12(3)7-10(18)17(11(12)19)5-4-6-20-8-13(14,15)16/h9H,4-8H2,1-3H3
InChIKeyVLBLJUIMXGNPAH-UHFFFAOYSA-N
MW295.30 g/mol
LogP2.38
Rot. Bonds6

About 3-methyl-3-propan-2-yl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrolidine-2,5-dione

3-methyl-3-propan-2-yl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrolidine-2,5-dione (PubChem CID 78900317) has the molecular formula C13H20F3NO3 and a molecular weight of 295.30 g/mol. Its IUPAC name is 3-methyl-3-propan-2-yl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-methyl-3-propan-2-yl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrolidine-2,5-dione
PubChem CID78900317
Molecular FormulaC13H20F3NO3
Molecular Weight295.30 g/mol
Exact Mass295.14
IUPAC Name3-methyl-3-propan-2-yl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrolidine-2,5-dione
SMILESCC(C)C1(C)CC(=O)N(CCCOCC(F)(F)F)C1=O
InChIInChI=1S/C13H20F3NO3/c1-9(2)12(3)7-10(18)17(11(12)19)5-4-6-20-8-13(14,15)16/h9H,4-8H2,1-3H3
InChIKeyVLBLJUIMXGNPAH-UHFFFAOYSA-N
XLogP2.38
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.30
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-propan-2-yl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrolidine-2,5-dione?
The IUPAC name of 3-methyl-3-propan-2-yl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrolidine-2,5-dione (CID 78900317) is 3-methyl-3-propan-2-yl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrolidine-2,5-dione.
What is the SMILES notation for 3-methyl-3-propan-2-yl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrolidine-2,5-dione?
The canonical SMILES for 3-methyl-3-propan-2-yl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrolidine-2,5-dione is CC(C)C1(C)CC(=O)N(CCCOCC(F)(F)F)C1=O.
What is the InChIKey of 3-methyl-3-propan-2-yl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrolidine-2,5-dione?
The InChIKey is VLBLJUIMXGNPAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F3NO3/c1-9(2)12(3)7-10(18)17(11(12)19)5-4-6-20-8-13(14,15)16/h9H,4-8H2,1-3H3.
What are the key properties of 3-methyl-3-propan-2-yl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrolidine-2,5-dione?
3-methyl-3-propan-2-yl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrolidine-2,5-dione has a molecular weight of 295.30 g/mol, XLogP of 2.38, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-propan-2-yl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 78900317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).