3-[2-ethyl-6-methyl-4-(1,2,2-trifluoroethoxy)phenyl]-5-methylpyrrolidine-2,4-dione

C16H18F3NO3 — CID 68777342

IUPAC3-[2-ethyl-6-methyl-4-(1,2,2-trifluoroethoxy)phenyl]-5-methylpyrrolidine-2,4-dione
SMILESCCc1cc(OC(F)C(F)F)cc(C)c1C1C(=O)NC(C)C1=O
InChIInChI=1S/C16H18F3NO3/c1-4-9-6-10(23-15(19)14(17)18)5-7(2)11(9)12-13(21)8(3)20-16(12)22/h5-6,8,12,14-15H,4H2,1-3H3,(H,20,22)
InChIKeyGJRMHGJPSBNMCH-UHFFFAOYSA-N
MW329.32 g/mol
LogP2.67
Rot. Bonds5

About 3-[2-ethyl-6-methyl-4-(1,2,2-trifluoroethoxy)phenyl]-5-methylpyrrolidine-2,4-dione

3-[2-ethyl-6-methyl-4-(1,2,2-trifluoroethoxy)phenyl]-5-methylpyrrolidine-2,4-dione (PubChem CID 68777342) has the molecular formula C16H18F3NO3 and a molecular weight of 329.32 g/mol. Its IUPAC name is 3-[2-ethyl-6-methyl-4-(1,2,2-trifluoroethoxy)phenyl]-5-methylpyrrolidine-2,4-dione.

Molecular Properties

Compound Name3-[2-ethyl-6-methyl-4-(1,2,2-trifluoroethoxy)phenyl]-5-methylpyrrolidine-2,4-dione
PubChem CID68777342
Molecular FormulaC16H18F3NO3
Molecular Weight329.32 g/mol
Exact Mass329.12
IUPAC Name3-[2-ethyl-6-methyl-4-(1,2,2-trifluoroethoxy)phenyl]-5-methylpyrrolidine-2,4-dione
SMILESCCc1cc(OC(F)C(F)F)cc(C)c1C1C(=O)NC(C)C1=O
InChIInChI=1S/C16H18F3NO3/c1-4-9-6-10(23-15(19)14(17)18)5-7(2)11(9)12-13(21)8(3)20-16(12)22/h5-6,8,12,14-15H,4H2,1-3H3,(H,20,22)
InChIKeyGJRMHGJPSBNMCH-UHFFFAOYSA-N
XLogP2.67
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.32
LogP ≤ 52.67
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-ethyl-6-methyl-4-(1,2,2-trifluoroethoxy)phenyl]-5-methylpyrrolidine-2,4-dione?
The IUPAC name of 3-[2-ethyl-6-methyl-4-(1,2,2-trifluoroethoxy)phenyl]-5-methylpyrrolidine-2,4-dione (CID 68777342) is 3-[2-ethyl-6-methyl-4-(1,2,2-trifluoroethoxy)phenyl]-5-methylpyrrolidine-2,4-dione.
What is the SMILES notation for 3-[2-ethyl-6-methyl-4-(1,2,2-trifluoroethoxy)phenyl]-5-methylpyrrolidine-2,4-dione?
The canonical SMILES for 3-[2-ethyl-6-methyl-4-(1,2,2-trifluoroethoxy)phenyl]-5-methylpyrrolidine-2,4-dione is CCc1cc(OC(F)C(F)F)cc(C)c1C1C(=O)NC(C)C1=O.
What is the InChIKey of 3-[2-ethyl-6-methyl-4-(1,2,2-trifluoroethoxy)phenyl]-5-methylpyrrolidine-2,4-dione?
The InChIKey is GJRMHGJPSBNMCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3NO3/c1-4-9-6-10(23-15(19)14(17)18)5-7(2)11(9)12-13(21)8(3)20-16(12)22/h5-6,8,12,14-15H,4H2,1-3H3,(H,20,22).
What are the key properties of 3-[2-ethyl-6-methyl-4-(1,2,2-trifluoroethoxy)phenyl]-5-methylpyrrolidine-2,4-dione?
3-[2-ethyl-6-methyl-4-(1,2,2-trifluoroethoxy)phenyl]-5-methylpyrrolidine-2,4-dione has a molecular weight of 329.32 g/mol, XLogP of 2.67, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-ethyl-6-methyl-4-(1,2,2-trifluoroethoxy)phenyl]-5-methylpyrrolidine-2,4-dione is sourced from PubChem (CID 68777342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).