4-[3-(2,4-difluoro-5-methylsulfonylphenyl)phenyl]-8-(trifluoromethyl)quinoline

C23H14F5NO2S — CID 46887924

IUPAC4-[3-(2,4-difluoro-5-methylsulfonylphenyl)phenyl]-8-(trifluoromethyl)quinoline
SMILESCS(=O)(=O)c1cc(-c2cccc(-c3ccnc4c(C(F)(F)F)cccc34)c2)c(F)cc1F
InChIInChI=1S/C23H14F5NO2S/c1-32(30,31)21-11-17(19(24)12-20(21)25)14-5-2-4-13(10-14)15-8-9-29-22-16(15)6-3-7-18(22)23(26,27)28/h2-12H,1H3
InChIKeyUWFHFVAFWATDDO-UHFFFAOYSA-N
MW463.43 g/mol
LogP6.27
Rot. Bonds3

About 4-[3-(2,4-difluoro-5-methylsulfonylphenyl)phenyl]-8-(trifluoromethyl)quinoline

4-[3-(2,4-difluoro-5-methylsulfonylphenyl)phenyl]-8-(trifluoromethyl)quinoline (PubChem CID 46887924) has the molecular formula C23H14F5NO2S and a molecular weight of 463.43 g/mol. Its IUPAC name is 4-[3-(2,4-difluoro-5-methylsulfonylphenyl)phenyl]-8-(trifluoromethyl)quinoline.

Molecular Properties

Compound Name4-[3-(2,4-difluoro-5-methylsulfonylphenyl)phenyl]-8-(trifluoromethyl)quinoline
PubChem CID46887924
Molecular FormulaC23H14F5NO2S
Molecular Weight463.43 g/mol
Exact Mass463.07
IUPAC Name4-[3-(2,4-difluoro-5-methylsulfonylphenyl)phenyl]-8-(trifluoromethyl)quinoline
SMILESCS(=O)(=O)c1cc(-c2cccc(-c3ccnc4c(C(F)(F)F)cccc34)c2)c(F)cc1F
InChIInChI=1S/C23H14F5NO2S/c1-32(30,31)21-11-17(19(24)12-20(21)25)14-5-2-4-13(10-14)15-8-9-29-22-16(15)6-3-7-18(22)23(26,27)28/h2-12H,1H3
InChIKeyUWFHFVAFWATDDO-UHFFFAOYSA-N
XLogP6.27
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.43
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(2,4-difluoro-5-methylsulfonylphenyl)phenyl]-8-(trifluoromethyl)quinoline?
The IUPAC name of 4-[3-(2,4-difluoro-5-methylsulfonylphenyl)phenyl]-8-(trifluoromethyl)quinoline (CID 46887924) is 4-[3-(2,4-difluoro-5-methylsulfonylphenyl)phenyl]-8-(trifluoromethyl)quinoline.
What is the SMILES notation for 4-[3-(2,4-difluoro-5-methylsulfonylphenyl)phenyl]-8-(trifluoromethyl)quinoline?
The canonical SMILES for 4-[3-(2,4-difluoro-5-methylsulfonylphenyl)phenyl]-8-(trifluoromethyl)quinoline is CS(=O)(=O)c1cc(-c2cccc(-c3ccnc4c(C(F)(F)F)cccc34)c2)c(F)cc1F.
What is the InChIKey of 4-[3-(2,4-difluoro-5-methylsulfonylphenyl)phenyl]-8-(trifluoromethyl)quinoline?
The InChIKey is UWFHFVAFWATDDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14F5NO2S/c1-32(30,31)21-11-17(19(24)12-20(21)25)14-5-2-4-13(10-14)15-8-9-29-22-16(15)6-3-7-18(22)23(26,27)28/h2-12H,1H3.
What are the key properties of 4-[3-(2,4-difluoro-5-methylsulfonylphenyl)phenyl]-8-(trifluoromethyl)quinoline?
4-[3-(2,4-difluoro-5-methylsulfonylphenyl)phenyl]-8-(trifluoromethyl)quinoline has a molecular weight of 463.43 g/mol, XLogP of 6.27, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2,4-difluoro-5-methylsulfonylphenyl)phenyl]-8-(trifluoromethyl)quinoline is sourced from PubChem (CID 46887924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).