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

C17H20F3NO3 — CID 67134009

IUPAC3-[2-ethyl-6-methyl-4-(2,2,2-trifluoroethoxy)phenyl]-5,5-dimethylpyrrolidine-2,4-dione
SMILESCCc1cc(OCC(F)(F)F)cc(C)c1C1C(=O)NC(C)(C)C1=O
InChIInChI=1S/C17H20F3NO3/c1-5-10-7-11(24-8-17(18,19)20)6-9(2)12(10)13-14(22)16(3,4)21-15(13)23/h6-7,13H,5,8H2,1-4H3,(H,21,23)
InChIKeyDQPOKSIGMQBVTQ-UHFFFAOYSA-N
MW343.35 g/mol
LogP3.06
Rot. Bonds4

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

3-[2-ethyl-6-methyl-4-(2,2,2-trifluoroethoxy)phenyl]-5,5-dimethylpyrrolidine-2,4-dione (PubChem CID 67134009) has the molecular formula C17H20F3NO3 and a molecular weight of 343.35 g/mol. Its IUPAC name is 3-[2-ethyl-6-methyl-4-(2,2,2-trifluoroethoxy)phenyl]-5,5-dimethylpyrrolidine-2,4-dione.

Molecular Properties

Compound Name3-[2-ethyl-6-methyl-4-(2,2,2-trifluoroethoxy)phenyl]-5,5-dimethylpyrrolidine-2,4-dione
PubChem CID67134009
Molecular FormulaC17H20F3NO3
Molecular Weight343.35 g/mol
Exact Mass343.14
IUPAC Name3-[2-ethyl-6-methyl-4-(2,2,2-trifluoroethoxy)phenyl]-5,5-dimethylpyrrolidine-2,4-dione
SMILESCCc1cc(OCC(F)(F)F)cc(C)c1C1C(=O)NC(C)(C)C1=O
InChIInChI=1S/C17H20F3NO3/c1-5-10-7-11(24-8-17(18,19)20)6-9(2)12(10)13-14(22)16(3,4)21-15(13)23/h6-7,13H,5,8H2,1-4H3,(H,21,23)
InChIKeyDQPOKSIGMQBVTQ-UHFFFAOYSA-N
XLogP3.06
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.35
LogP ≤ 53.06
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-(2,2,2-trifluoroethoxy)phenyl]-5,5-dimethylpyrrolidine-2,4-dione?
The IUPAC name of 3-[2-ethyl-6-methyl-4-(2,2,2-trifluoroethoxy)phenyl]-5,5-dimethylpyrrolidine-2,4-dione (CID 67134009) is 3-[2-ethyl-6-methyl-4-(2,2,2-trifluoroethoxy)phenyl]-5,5-dimethylpyrrolidine-2,4-dione.
What is the SMILES notation for 3-[2-ethyl-6-methyl-4-(2,2,2-trifluoroethoxy)phenyl]-5,5-dimethylpyrrolidine-2,4-dione?
The canonical SMILES for 3-[2-ethyl-6-methyl-4-(2,2,2-trifluoroethoxy)phenyl]-5,5-dimethylpyrrolidine-2,4-dione is CCc1cc(OCC(F)(F)F)cc(C)c1C1C(=O)NC(C)(C)C1=O.
What is the InChIKey of 3-[2-ethyl-6-methyl-4-(2,2,2-trifluoroethoxy)phenyl]-5,5-dimethylpyrrolidine-2,4-dione?
The InChIKey is DQPOKSIGMQBVTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F3NO3/c1-5-10-7-11(24-8-17(18,19)20)6-9(2)12(10)13-14(22)16(3,4)21-15(13)23/h6-7,13H,5,8H2,1-4H3,(H,21,23).
What are the key properties of 3-[2-ethyl-6-methyl-4-(2,2,2-trifluoroethoxy)phenyl]-5,5-dimethylpyrrolidine-2,4-dione?
3-[2-ethyl-6-methyl-4-(2,2,2-trifluoroethoxy)phenyl]-5,5-dimethylpyrrolidine-2,4-dione has a molecular weight of 343.35 g/mol, XLogP of 3.06, 4 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-(2,2,2-trifluoroethoxy)phenyl]-5,5-dimethylpyrrolidine-2,4-dione is sourced from PubChem (CID 67134009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).