2-methyl-3-methylsulfonyl-7-(trifluoromethoxy)-1H-quinolin-4-one

C12H10F3NO4S — CID 67946471

IUPAC2-methyl-3-methylsulfonyl-7-(trifluoromethoxy)-1H-quinolin-4-one
SMILESCc1[nH]c2cc(OC(F)(F)F)ccc2c(=O)c1S(C)(=O)=O
InChIInChI=1S/C12H10F3NO4S/c1-6-11(21(2,18)19)10(17)8-4-3-7(5-9(8)16-6)20-12(13,14)15/h3-5H,1-2H3,(H,16,17)
InChIKeyFNNAJMBXADEGJY-UHFFFAOYSA-N
MW321.28 g/mol
LogP2.14
Rot. Bonds2

About 2-methyl-3-methylsulfonyl-7-(trifluoromethoxy)-1H-quinolin-4-one

2-methyl-3-methylsulfonyl-7-(trifluoromethoxy)-1H-quinolin-4-one (PubChem CID 67946471) has the molecular formula C12H10F3NO4S and a molecular weight of 321.28 g/mol. Its IUPAC name is 2-methyl-3-methylsulfonyl-7-(trifluoromethoxy)-1H-quinolin-4-one.

Molecular Properties

Compound Name2-methyl-3-methylsulfonyl-7-(trifluoromethoxy)-1H-quinolin-4-one
PubChem CID67946471
Molecular FormulaC12H10F3NO4S
Molecular Weight321.28 g/mol
Exact Mass321.03
IUPAC Name2-methyl-3-methylsulfonyl-7-(trifluoromethoxy)-1H-quinolin-4-one
SMILESCc1[nH]c2cc(OC(F)(F)F)ccc2c(=O)c1S(C)(=O)=O
InChIInChI=1S/C12H10F3NO4S/c1-6-11(21(2,18)19)10(17)8-4-3-7(5-9(8)16-6)20-12(13,14)15/h3-5H,1-2H3,(H,16,17)
InChIKeyFNNAJMBXADEGJY-UHFFFAOYSA-N
XLogP2.14
TPSA76.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.28
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-methyl-3-methylsulfonyl-7-(trifluoromethoxy)-1H-quinolin-4-one with MolForge

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

Launch Full Analysis

Related Compounds

2-methylsulfonyl-6-(trifluoromethoxy)-1H-benzimidazole
CID 11507419
[4-oxo-7-(trifluoromethoxy)-1H-quinolin-3-yl]methanesulfonic acid
CID 151911320
2-methyl-3-prop-2-enoxy-7-(2,2,2-trifluoroethoxy)-1H-quinolin-4-one
CID 70376899
3-methyl-6-(trifluoromethoxy)-1H-quinolin-4-one
CID 71146329
1,3-difluoro-2-methylsulfonyl-5-[5-[4-(trifluoromethoxy)phenyl]cyclopenta-1,4-dien-1-yl]benzene
CID 22747030
6-(trifluoromethoxy)-2-(trifluoromethyl)-1H-indole-3-carboxylic acid
CID 174892182
ethyl 7-chloro-4-oxo-2-[4-[4-(trifluoromethoxy)phenoxy]phenyl]-1H-quinoline-3-carboxylate
CID 67607696
6-chloro-2-methyl-3-[[3-(trifluoromethoxy)phenyl]methyl]-1H-indole
CID 58957271
9-bromo-8-methoxy-6,6-dimethyl-3-(trifluoromethoxy)-5H-benzo[b]carbazol-11-one
CID 66835151
3-chloro-2-methyl-7-(trifluoromethyl)-1H-quinolin-4-one
CID 121236449
6-fluoro-7-methoxy-2-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]-1H-quinolin-4-one
CID 86573311
3-ethyl-2-methyl-6-(2,2,2-trifluoroethoxy)-1H-quinolin-4-one
CID 60999159

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-methylsulfonyl-7-(trifluoromethoxy)-1H-quinolin-4-one?
The IUPAC name of 2-methyl-3-methylsulfonyl-7-(trifluoromethoxy)-1H-quinolin-4-one (CID 67946471) is 2-methyl-3-methylsulfonyl-7-(trifluoromethoxy)-1H-quinolin-4-one.
What is the SMILES notation for 2-methyl-3-methylsulfonyl-7-(trifluoromethoxy)-1H-quinolin-4-one?
The canonical SMILES for 2-methyl-3-methylsulfonyl-7-(trifluoromethoxy)-1H-quinolin-4-one is Cc1[nH]c2cc(OC(F)(F)F)ccc2c(=O)c1S(C)(=O)=O.
What is the InChIKey of 2-methyl-3-methylsulfonyl-7-(trifluoromethoxy)-1H-quinolin-4-one?
The InChIKey is FNNAJMBXADEGJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3NO4S/c1-6-11(21(2,18)19)10(17)8-4-3-7(5-9(8)16-6)20-12(13,14)15/h3-5H,1-2H3,(H,16,17).
What are the key properties of 2-methyl-3-methylsulfonyl-7-(trifluoromethoxy)-1H-quinolin-4-one?
2-methyl-3-methylsulfonyl-7-(trifluoromethoxy)-1H-quinolin-4-one has a molecular weight of 321.28 g/mol, XLogP of 2.14, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-methylsulfonyl-7-(trifluoromethoxy)-1H-quinolin-4-one is sourced from PubChem (CID 67946471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).