3,3,4,4-tetramethyl-1-[3,3,3-trifluoro-2-methoxy-2-(trifluoromethyl)propyl]pyrrolidine-2,5-dione

C13H17F6NO3 — CID 20771578

IUPAC3,3,4,4-tetramethyl-1-[3,3,3-trifluoro-2-methoxy-2-(trifluoromethyl)propyl]pyrrolidine-2,5-dione
SMILESCOC(CN1C(=O)C(C)(C)C(C)(C)C1=O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C13H17F6NO3/c1-9(2)7(21)20(8(22)10(9,3)4)6-11(23-5,12(14,15)16)13(17,18)19/h6H2,1-5H3
InChIKeyDHXUDPCMHTYWCO-UHFFFAOYSA-N
MW349.27 g/mol
LogP2.92
Rot. Bonds3

About 3,3,4,4-tetramethyl-1-[3,3,3-trifluoro-2-methoxy-2-(trifluoromethyl)propyl]pyrrolidine-2,5-dione

3,3,4,4-tetramethyl-1-[3,3,3-trifluoro-2-methoxy-2-(trifluoromethyl)propyl]pyrrolidine-2,5-dione (PubChem CID 20771578) has the molecular formula C13H17F6NO3 and a molecular weight of 349.27 g/mol. Its IUPAC name is 3,3,4,4-tetramethyl-1-[3,3,3-trifluoro-2-methoxy-2-(trifluoromethyl)propyl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name3,3,4,4-tetramethyl-1-[3,3,3-trifluoro-2-methoxy-2-(trifluoromethyl)propyl]pyrrolidine-2,5-dione
PubChem CID20771578
Molecular FormulaC13H17F6NO3
Molecular Weight349.27 g/mol
Exact Mass349.11
IUPAC Name3,3,4,4-tetramethyl-1-[3,3,3-trifluoro-2-methoxy-2-(trifluoromethyl)propyl]pyrrolidine-2,5-dione
SMILESCOC(CN1C(=O)C(C)(C)C(C)(C)C1=O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C13H17F6NO3/c1-9(2)7(21)20(8(22)10(9,3)4)6-11(23-5,12(14,15)16)13(17,18)19/h6H2,1-5H3
InChIKeyDHXUDPCMHTYWCO-UHFFFAOYSA-N
XLogP2.92
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.27
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,3,4,4-tetramethyl-1-[3,3,3-trifluoro-2-methoxy-2-(trifluoromethyl)propyl]pyrrolidine-2,5-dione?
The IUPAC name of 3,3,4,4-tetramethyl-1-[3,3,3-trifluoro-2-methoxy-2-(trifluoromethyl)propyl]pyrrolidine-2,5-dione (CID 20771578) is 3,3,4,4-tetramethyl-1-[3,3,3-trifluoro-2-methoxy-2-(trifluoromethyl)propyl]pyrrolidine-2,5-dione.
What is the SMILES notation for 3,3,4,4-tetramethyl-1-[3,3,3-trifluoro-2-methoxy-2-(trifluoromethyl)propyl]pyrrolidine-2,5-dione?
The canonical SMILES for 3,3,4,4-tetramethyl-1-[3,3,3-trifluoro-2-methoxy-2-(trifluoromethyl)propyl]pyrrolidine-2,5-dione is COC(CN1C(=O)C(C)(C)C(C)(C)C1=O)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 3,3,4,4-tetramethyl-1-[3,3,3-trifluoro-2-methoxy-2-(trifluoromethyl)propyl]pyrrolidine-2,5-dione?
The InChIKey is DHXUDPCMHTYWCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F6NO3/c1-9(2)7(21)20(8(22)10(9,3)4)6-11(23-5,12(14,15)16)13(17,18)19/h6H2,1-5H3.
What are the key properties of 3,3,4,4-tetramethyl-1-[3,3,3-trifluoro-2-methoxy-2-(trifluoromethyl)propyl]pyrrolidine-2,5-dione?
3,3,4,4-tetramethyl-1-[3,3,3-trifluoro-2-methoxy-2-(trifluoromethyl)propyl]pyrrolidine-2,5-dione has a molecular weight of 349.27 g/mol, XLogP of 2.92, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,4,4-tetramethyl-1-[3,3,3-trifluoro-2-methoxy-2-(trifluoromethyl)propyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 20771578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).