4-[3-(4-fluoro-3-methylsulfonylphenyl)phenyl]-8-(trifluoromethyl)quinoline

C23H15F4NO2S — CID 46887891

IUPAC4-[3-(4-fluoro-3-methylsulfonylphenyl)phenyl]-8-(trifluoromethyl)quinoline
SMILESCS(=O)(=O)c1cc(-c2cccc(-c3ccnc4c(C(F)(F)F)cccc34)c2)ccc1F
InChIInChI=1S/C23H15F4NO2S/c1-31(29,30)21-13-15(8-9-20(21)24)14-4-2-5-16(12-14)17-10-11-28-22-18(17)6-3-7-19(22)23(25,26)27/h2-13H,1H3
InChIKeyQIFYDQQBXMOQLW-UHFFFAOYSA-N
MW445.44 g/mol
LogP6.13
Rot. Bonds3

About 4-[3-(4-fluoro-3-methylsulfonylphenyl)phenyl]-8-(trifluoromethyl)quinoline

4-[3-(4-fluoro-3-methylsulfonylphenyl)phenyl]-8-(trifluoromethyl)quinoline (PubChem CID 46887891) has the molecular formula C23H15F4NO2S and a molecular weight of 445.44 g/mol. Its IUPAC name is 4-[3-(4-fluoro-3-methylsulfonylphenyl)phenyl]-8-(trifluoromethyl)quinoline.

Molecular Properties

Compound Name4-[3-(4-fluoro-3-methylsulfonylphenyl)phenyl]-8-(trifluoromethyl)quinoline
PubChem CID46887891
Molecular FormulaC23H15F4NO2S
Molecular Weight445.44 g/mol
Exact Mass445.08
IUPAC Name4-[3-(4-fluoro-3-methylsulfonylphenyl)phenyl]-8-(trifluoromethyl)quinoline
SMILESCS(=O)(=O)c1cc(-c2cccc(-c3ccnc4c(C(F)(F)F)cccc34)c2)ccc1F
InChIInChI=1S/C23H15F4NO2S/c1-31(29,30)21-13-15(8-9-20(21)24)14-4-2-5-16(12-14)17-10-11-28-22-18(17)6-3-7-19(22)23(25,26)27/h2-13H,1H3
InChIKeyQIFYDQQBXMOQLW-UHFFFAOYSA-N
XLogP6.13
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.44
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[4-(3-methylsulfonylphenyl)-2-pyridinyl]-8-(trifluoromethyl)quinoline
CID 68877332
4-[3-(4-methyl-3-methylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinoline
CID 25101685
4-[3-(3-chloro-4-prop-1-enylsulfonylphenyl)phenyl]-8-(trifluoromethyl)quinoline
CID 68939544
4-[3-(3-prop-1-enylsulfonylphenyl)phenyl]-8-(trifluoromethyl)quinoline
CID 154136730
N-propan-2-yl-3-[3-[8-(trifluoromethyl)quinolin-4-yl]phenyl]benzenesulfonamide
CID 68875904
4-[3-(2,5-difluoro-4-methylsulfonylphenyl)phenyl]-3-methyl-8-(trifluoromethyl)quinoline
CID 68876653
4-(3-nitrophenyl)-8-(trifluoromethyl)quinoline
CID 174518716
3-[3-[3-[8-(trifluoromethyl)quinolin-4-yl]phenyl]phenyl]sulfonylbutan-1-amine
CID 91282827
4-[2-fluoro-5-(4-methylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinoline
CID 68876323
N-ethyl-3-[8-(trifluoromethyl)quinolin-4-yl]aniline
CID 174518869
3-(4-fluoro-3-methylsulfonylphenyl)-2-methylpyridine
CID 90162747
[3-[8-(trifluoromethyl)quinolin-4-yl]phenyl] 3-methylsulfonylbenzoate
CID 56597856

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-fluoro-3-methylsulfonylphenyl)phenyl]-8-(trifluoromethyl)quinoline?
The IUPAC name of 4-[3-(4-fluoro-3-methylsulfonylphenyl)phenyl]-8-(trifluoromethyl)quinoline (CID 46887891) is 4-[3-(4-fluoro-3-methylsulfonylphenyl)phenyl]-8-(trifluoromethyl)quinoline.
What is the SMILES notation for 4-[3-(4-fluoro-3-methylsulfonylphenyl)phenyl]-8-(trifluoromethyl)quinoline?
The canonical SMILES for 4-[3-(4-fluoro-3-methylsulfonylphenyl)phenyl]-8-(trifluoromethyl)quinoline is CS(=O)(=O)c1cc(-c2cccc(-c3ccnc4c(C(F)(F)F)cccc34)c2)ccc1F.
What is the InChIKey of 4-[3-(4-fluoro-3-methylsulfonylphenyl)phenyl]-8-(trifluoromethyl)quinoline?
The InChIKey is QIFYDQQBXMOQLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15F4NO2S/c1-31(29,30)21-13-15(8-9-20(21)24)14-4-2-5-16(12-14)17-10-11-28-22-18(17)6-3-7-19(22)23(25,26)27/h2-13H,1H3.
What are the key properties of 4-[3-(4-fluoro-3-methylsulfonylphenyl)phenyl]-8-(trifluoromethyl)quinoline?
4-[3-(4-fluoro-3-methylsulfonylphenyl)phenyl]-8-(trifluoromethyl)quinoline has a molecular weight of 445.44 g/mol, XLogP of 6.13, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-fluoro-3-methylsulfonylphenyl)phenyl]-8-(trifluoromethyl)quinoline is sourced from PubChem (CID 46887891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).