1-(2,4-dimethylquinolin-3-yl)-2,2,2-trifluoroethanone

C13H10F3NO — CID 139234339

IUPAC1-(2,4-dimethylquinolin-3-yl)-2,2,2-trifluoroethanone
SMILESCc1nc2ccccc2c(C)c1C(=O)C(F)(F)F
InChIInChI=1S/C13H10F3NO/c1-7-9-5-3-4-6-10(9)17-8(2)11(7)12(18)13(14,15)16/h3-6H,1-2H3
InChIKeyYLESXYRZGHARTF-UHFFFAOYSA-N
MW253.22 g/mol
LogP3.60
Rot. Bonds1

About 1-(2,4-dimethylquinolin-3-yl)-2,2,2-trifluoroethanone

1-(2,4-dimethylquinolin-3-yl)-2,2,2-trifluoroethanone (PubChem CID 139234339) has the molecular formula C13H10F3NO and a molecular weight of 253.22 g/mol. Its IUPAC name is 1-(2,4-dimethylquinolin-3-yl)-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-(2,4-dimethylquinolin-3-yl)-2,2,2-trifluoroethanone
PubChem CID139234339
Molecular FormulaC13H10F3NO
Molecular Weight253.22 g/mol
Exact Mass253.07
IUPAC Name1-(2,4-dimethylquinolin-3-yl)-2,2,2-trifluoroethanone
SMILESCc1nc2ccccc2c(C)c1C(=O)C(F)(F)F
InChIInChI=1S/C13H10F3NO/c1-7-9-5-3-4-6-10(9)17-8(2)11(7)12(18)13(14,15)16/h3-6H,1-2H3
InChIKeyYLESXYRZGHARTF-UHFFFAOYSA-N
XLogP3.60
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.22
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-(2,4-dimethylquinolin-3-yl)-2,2,2-trifluoroethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dimethylquinolin-3-yl)-2,2,2-trifluoroethanone?
The IUPAC name of 1-(2,4-dimethylquinolin-3-yl)-2,2,2-trifluoroethanone (CID 139234339) is 1-(2,4-dimethylquinolin-3-yl)-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-(2,4-dimethylquinolin-3-yl)-2,2,2-trifluoroethanone?
The canonical SMILES for 1-(2,4-dimethylquinolin-3-yl)-2,2,2-trifluoroethanone is Cc1nc2ccccc2c(C)c1C(=O)C(F)(F)F.
What is the InChIKey of 1-(2,4-dimethylquinolin-3-yl)-2,2,2-trifluoroethanone?
The InChIKey is YLESXYRZGHARTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F3NO/c1-7-9-5-3-4-6-10(9)17-8(2)11(7)12(18)13(14,15)16/h3-6H,1-2H3.
What are the key properties of 1-(2,4-dimethylquinolin-3-yl)-2,2,2-trifluoroethanone?
1-(2,4-dimethylquinolin-3-yl)-2,2,2-trifluoroethanone has a molecular weight of 253.22 g/mol, XLogP of 3.60, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dimethylquinolin-3-yl)-2,2,2-trifluoroethanone is sourced from PubChem (CID 139234339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).