3-[2,6-dimethyl-4-(2,2,2-trifluoroethoxy)phenyl]-5,5-dimethylpyrrolidine-2,4-dione

C16H18F3NO3 — CID 67133851

IUPAC3-[2,6-dimethyl-4-(2,2,2-trifluoroethoxy)phenyl]-5,5-dimethylpyrrolidine-2,4-dione
SMILESCc1cc(OCC(F)(F)F)cc(C)c1C1C(=O)NC(C)(C)C1=O
InChIInChI=1S/C16H18F3NO3/c1-8-5-10(23-7-16(17,18)19)6-9(2)11(8)12-13(21)15(3,4)20-14(12)22/h5-6,12H,7H2,1-4H3,(H,20,22)
InChIKeySXMPQIPSPWIOQX-UHFFFAOYSA-N
MW329.32 g/mol
LogP2.81
Rot. Bonds3

About 3-[2,6-dimethyl-4-(2,2,2-trifluoroethoxy)phenyl]-5,5-dimethylpyrrolidine-2,4-dione

3-[2,6-dimethyl-4-(2,2,2-trifluoroethoxy)phenyl]-5,5-dimethylpyrrolidine-2,4-dione (PubChem CID 67133851) has the molecular formula C16H18F3NO3 and a molecular weight of 329.32 g/mol. Its IUPAC name is 3-[2,6-dimethyl-4-(2,2,2-trifluoroethoxy)phenyl]-5,5-dimethylpyrrolidine-2,4-dione.

Molecular Properties

Compound Name3-[2,6-dimethyl-4-(2,2,2-trifluoroethoxy)phenyl]-5,5-dimethylpyrrolidine-2,4-dione
PubChem CID67133851
Molecular FormulaC16H18F3NO3
Molecular Weight329.32 g/mol
Exact Mass329.12
IUPAC Name3-[2,6-dimethyl-4-(2,2,2-trifluoroethoxy)phenyl]-5,5-dimethylpyrrolidine-2,4-dione
SMILESCc1cc(OCC(F)(F)F)cc(C)c1C1C(=O)NC(C)(C)C1=O
InChIInChI=1S/C16H18F3NO3/c1-8-5-10(23-7-16(17,18)19)6-9(2)11(8)12-13(21)15(3,4)20-14(12)22/h5-6,12H,7H2,1-4H3,(H,20,22)
InChIKeySXMPQIPSPWIOQX-UHFFFAOYSA-N
XLogP2.81
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.32
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2,6-dimethyl-4-(2,2,2-trifluoroethoxy)phenyl]-5,5-dimethylpyrrolidine-2,4-dione?
The IUPAC name of 3-[2,6-dimethyl-4-(2,2,2-trifluoroethoxy)phenyl]-5,5-dimethylpyrrolidine-2,4-dione (CID 67133851) is 3-[2,6-dimethyl-4-(2,2,2-trifluoroethoxy)phenyl]-5,5-dimethylpyrrolidine-2,4-dione.
What is the SMILES notation for 3-[2,6-dimethyl-4-(2,2,2-trifluoroethoxy)phenyl]-5,5-dimethylpyrrolidine-2,4-dione?
The canonical SMILES for 3-[2,6-dimethyl-4-(2,2,2-trifluoroethoxy)phenyl]-5,5-dimethylpyrrolidine-2,4-dione is Cc1cc(OCC(F)(F)F)cc(C)c1C1C(=O)NC(C)(C)C1=O.
What is the InChIKey of 3-[2,6-dimethyl-4-(2,2,2-trifluoroethoxy)phenyl]-5,5-dimethylpyrrolidine-2,4-dione?
The InChIKey is SXMPQIPSPWIOQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3NO3/c1-8-5-10(23-7-16(17,18)19)6-9(2)11(8)12-13(21)15(3,4)20-14(12)22/h5-6,12H,7H2,1-4H3,(H,20,22).
What are the key properties of 3-[2,6-dimethyl-4-(2,2,2-trifluoroethoxy)phenyl]-5,5-dimethylpyrrolidine-2,4-dione?
3-[2,6-dimethyl-4-(2,2,2-trifluoroethoxy)phenyl]-5,5-dimethylpyrrolidine-2,4-dione has a molecular weight of 329.32 g/mol, XLogP of 2.81, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,6-dimethyl-4-(2,2,2-trifluoroethoxy)phenyl]-5,5-dimethylpyrrolidine-2,4-dione is sourced from PubChem (CID 67133851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).