6-bromo-2-methyl-3-methylsulfonyl-4-[4-(trifluoromethyl)phenyl]quinoline

C18H13BrF3NO2S — CID 12001725

IUPAC6-bromo-2-methyl-3-methylsulfonyl-4-[4-(trifluoromethyl)phenyl]quinoline
SMILESCc1nc2ccc(Br)cc2c(-c2ccc(C(F)(F)F)cc2)c1S(C)(=O)=O
InChIInChI=1S/C18H13BrF3NO2S/c1-10-17(26(2,24)25)16(14-9-13(19)7-8-15(14)23-10)11-3-5-12(6-4-11)18(20,21)22/h3-9H,1-2H3
InChIKeyXEWLPRHOCAAEJT-UHFFFAOYSA-N
MW444.27 g/mol
LogP5.40
Rot. Bonds2

About 6-bromo-2-methyl-3-methylsulfonyl-4-[4-(trifluoromethyl)phenyl]quinoline

6-bromo-2-methyl-3-methylsulfonyl-4-[4-(trifluoromethyl)phenyl]quinoline (PubChem CID 12001725) has the molecular formula C18H13BrF3NO2S and a molecular weight of 444.27 g/mol. Its IUPAC name is 6-bromo-2-methyl-3-methylsulfonyl-4-[4-(trifluoromethyl)phenyl]quinoline.

Molecular Properties

Compound Name6-bromo-2-methyl-3-methylsulfonyl-4-[4-(trifluoromethyl)phenyl]quinoline
PubChem CID12001725
Molecular FormulaC18H13BrF3NO2S
Molecular Weight444.27 g/mol
Exact Mass442.98
IUPAC Name6-bromo-2-methyl-3-methylsulfonyl-4-[4-(trifluoromethyl)phenyl]quinoline
SMILESCc1nc2ccc(Br)cc2c(-c2ccc(C(F)(F)F)cc2)c1S(C)(=O)=O
InChIInChI=1S/C18H13BrF3NO2S/c1-10-17(26(2,24)25)16(14-9-13(19)7-8-15(14)23-10)11-3-5-12(6-4-11)18(20,21)22/h3-9H,1-2H3
InChIKeyXEWLPRHOCAAEJT-UHFFFAOYSA-N
XLogP5.40
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.27
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 6-bromo-2-methyl-3-methylsulfonyl-4-[4-(trifluoromethyl)phenyl]quinoline 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

6-bromo-3-methyl-2-[4-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid
CID 159151175
6-bromo-4-(trifluoromethyl)-2-[4-(trifluoromethyl)phenyl]quinoline
CID 164676600
[6-bromo-2-methyl-4-(4-methylsulfonylphenyl)quinolin-3-yl]-cyclopropylmethanone
CID 11704924
3-methyl-6-methylsulfonyl-2-[4-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid
CID 123453062
6-bromo-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]quinoline
CID 151993760
[6-bromo-4-(4-fluorophenyl)-2-methylquinolin-3-yl]-cyclopropylmethanone
CID 11617905
N,4-dimethyl-N-[4-methyl-3-phenyl-6-(trifluoromethyl)quinolin-2-yl]benzenesulfonamide
CID 166443859
6-bromo-2,3-dimethylquinoline-4-carboxylic acid
CID 43829324
4-methyl-2-methylsulfonyl-6-[4-(trifluoromethyl)phenyl]pyrimidine
CID 18356784
1-[6-bromo-4-(4-fluorophenyl)-2-methylquinolin-3-yl]ethanol;1-[6-bromo-4-(4-fluorophenyl)-2-methylquinolin-3-yl]ethanone
CID 157054972
9-[4-(trifluoromethyl)phenyl]acridine
CID 134960902
N-(6-bromo-2,3-diphenylquinolin-4-yl)-N-methylsulfonylmethanesulfonamide
CID 155589095

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-methyl-3-methylsulfonyl-4-[4-(trifluoromethyl)phenyl]quinoline?
The IUPAC name of 6-bromo-2-methyl-3-methylsulfonyl-4-[4-(trifluoromethyl)phenyl]quinoline (CID 12001725) is 6-bromo-2-methyl-3-methylsulfonyl-4-[4-(trifluoromethyl)phenyl]quinoline.
What is the SMILES notation for 6-bromo-2-methyl-3-methylsulfonyl-4-[4-(trifluoromethyl)phenyl]quinoline?
The canonical SMILES for 6-bromo-2-methyl-3-methylsulfonyl-4-[4-(trifluoromethyl)phenyl]quinoline is Cc1nc2ccc(Br)cc2c(-c2ccc(C(F)(F)F)cc2)c1S(C)(=O)=O.
What is the InChIKey of 6-bromo-2-methyl-3-methylsulfonyl-4-[4-(trifluoromethyl)phenyl]quinoline?
The InChIKey is XEWLPRHOCAAEJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13BrF3NO2S/c1-10-17(26(2,24)25)16(14-9-13(19)7-8-15(14)23-10)11-3-5-12(6-4-11)18(20,21)22/h3-9H,1-2H3.
What are the key properties of 6-bromo-2-methyl-3-methylsulfonyl-4-[4-(trifluoromethyl)phenyl]quinoline?
6-bromo-2-methyl-3-methylsulfonyl-4-[4-(trifluoromethyl)phenyl]quinoline has a molecular weight of 444.27 g/mol, XLogP of 5.40, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-methyl-3-methylsulfonyl-4-[4-(trifluoromethyl)phenyl]quinoline is sourced from PubChem (CID 12001725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).