1,3-dimethyl-3-(2,2,2-trifluoroethyl)quinoline-2,4-dione

C13H12F3NO2 — CID 132534451

IUPAC1,3-dimethyl-3-(2,2,2-trifluoroethyl)quinoline-2,4-dione
SMILESCN1C(=O)C(C)(CC(F)(F)F)C(=O)c2ccccc21
InChIInChI=1S/C13H12F3NO2/c1-12(7-13(14,15)16)10(18)8-5-3-4-6-9(8)17(2)11(12)19/h3-6H,7H2,1-2H3
InChIKeyAMCQMNXRIPKZGK-UHFFFAOYSA-N
MW271.24 g/mol
LogP2.80
Rot. Bonds1

About 1,3-dimethyl-3-(2,2,2-trifluoroethyl)quinoline-2,4-dione

1,3-dimethyl-3-(2,2,2-trifluoroethyl)quinoline-2,4-dione (PubChem CID 132534451) has the molecular formula C13H12F3NO2 and a molecular weight of 271.24 g/mol. Its IUPAC name is 1,3-dimethyl-3-(2,2,2-trifluoroethyl)quinoline-2,4-dione.

Molecular Properties

Compound Name1,3-dimethyl-3-(2,2,2-trifluoroethyl)quinoline-2,4-dione
PubChem CID132534451
Molecular FormulaC13H12F3NO2
Molecular Weight271.24 g/mol
Exact Mass271.08
IUPAC Name1,3-dimethyl-3-(2,2,2-trifluoroethyl)quinoline-2,4-dione
SMILESCN1C(=O)C(C)(CC(F)(F)F)C(=O)c2ccccc21
InChIInChI=1S/C13H12F3NO2/c1-12(7-13(14,15)16)10(18)8-5-3-4-6-9(8)17(2)11(12)19/h3-6H,7H2,1-2H3
InChIKeyAMCQMNXRIPKZGK-UHFFFAOYSA-N
XLogP2.80
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.24
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 1,3-dimethyl-3-(2,2,2-trifluoroethyl)quinoline-2,4-dione?
The IUPAC name of 1,3-dimethyl-3-(2,2,2-trifluoroethyl)quinoline-2,4-dione (CID 132534451) is 1,3-dimethyl-3-(2,2,2-trifluoroethyl)quinoline-2,4-dione.
What is the SMILES notation for 1,3-dimethyl-3-(2,2,2-trifluoroethyl)quinoline-2,4-dione?
The canonical SMILES for 1,3-dimethyl-3-(2,2,2-trifluoroethyl)quinoline-2,4-dione is CN1C(=O)C(C)(CC(F)(F)F)C(=O)c2ccccc21.
What is the InChIKey of 1,3-dimethyl-3-(2,2,2-trifluoroethyl)quinoline-2,4-dione?
The InChIKey is AMCQMNXRIPKZGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3NO2/c1-12(7-13(14,15)16)10(18)8-5-3-4-6-9(8)17(2)11(12)19/h3-6H,7H2,1-2H3.
What are the key properties of 1,3-dimethyl-3-(2,2,2-trifluoroethyl)quinoline-2,4-dione?
1,3-dimethyl-3-(2,2,2-trifluoroethyl)quinoline-2,4-dione has a molecular weight of 271.24 g/mol, XLogP of 2.80, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-3-(2,2,2-trifluoroethyl)quinoline-2,4-dione is sourced from PubChem (CID 132534451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).