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

C24H16F5NO2S — CID 68876653

IUPAC4-[3-(2,5-difluoro-4-methylsulfonylphenyl)phenyl]-3-methyl-8-(trifluoromethyl)quinoline
SMILESCc1cnc2c(C(F)(F)F)cccc2c1-c1cccc(-c2cc(F)c(S(C)(=O)=O)cc2F)c1
InChIInChI=1S/C24H16F5NO2S/c1-13-12-30-23-16(7-4-8-18(23)24(27,28)29)22(13)15-6-3-5-14(9-15)17-10-20(26)21(11-19(17)25)33(2,31)32/h3-12H,1-2H3
InChIKeyFTQGXAUPVGDYIN-UHFFFAOYSA-N
MW477.45 g/mol
LogP6.58
Rot. Bonds3

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

4-[3-(2,5-difluoro-4-methylsulfonylphenyl)phenyl]-3-methyl-8-(trifluoromethyl)quinoline (PubChem CID 68876653) has the molecular formula C24H16F5NO2S and a molecular weight of 477.45 g/mol. Its IUPAC name is 4-[3-(2,5-difluoro-4-methylsulfonylphenyl)phenyl]-3-methyl-8-(trifluoromethyl)quinoline.

Molecular Properties

Compound Name4-[3-(2,5-difluoro-4-methylsulfonylphenyl)phenyl]-3-methyl-8-(trifluoromethyl)quinoline
PubChem CID68876653
Molecular FormulaC24H16F5NO2S
Molecular Weight477.45 g/mol
Exact Mass477.08
IUPAC Name4-[3-(2,5-difluoro-4-methylsulfonylphenyl)phenyl]-3-methyl-8-(trifluoromethyl)quinoline
SMILESCc1cnc2c(C(F)(F)F)cccc2c1-c1cccc(-c2cc(F)c(S(C)(=O)=O)cc2F)c1
InChIInChI=1S/C24H16F5NO2S/c1-13-12-30-23-16(7-4-8-18(23)24(27,28)29)22(13)15-6-3-5-14(9-15)17-10-20(26)21(11-19(17)25)33(2,31)32/h3-12H,1-2H3
InChIKeyFTQGXAUPVGDYIN-UHFFFAOYSA-N
XLogP6.58
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.45
LogP ≤ 56.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(2,5-difluoro-4-methylsulfonylphenyl)phenyl]-3-methyl-8-(trifluoromethyl)quinoline?
The IUPAC name of 4-[3-(2,5-difluoro-4-methylsulfonylphenyl)phenyl]-3-methyl-8-(trifluoromethyl)quinoline (CID 68876653) is 4-[3-(2,5-difluoro-4-methylsulfonylphenyl)phenyl]-3-methyl-8-(trifluoromethyl)quinoline.
What is the SMILES notation for 4-[3-(2,5-difluoro-4-methylsulfonylphenyl)phenyl]-3-methyl-8-(trifluoromethyl)quinoline?
The canonical SMILES for 4-[3-(2,5-difluoro-4-methylsulfonylphenyl)phenyl]-3-methyl-8-(trifluoromethyl)quinoline is Cc1cnc2c(C(F)(F)F)cccc2c1-c1cccc(-c2cc(F)c(S(C)(=O)=O)cc2F)c1.
What is the InChIKey of 4-[3-(2,5-difluoro-4-methylsulfonylphenyl)phenyl]-3-methyl-8-(trifluoromethyl)quinoline?
The InChIKey is FTQGXAUPVGDYIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16F5NO2S/c1-13-12-30-23-16(7-4-8-18(23)24(27,28)29)22(13)15-6-3-5-14(9-15)17-10-20(26)21(11-19(17)25)33(2,31)32/h3-12H,1-2H3.
What are the key properties of 4-[3-(2,5-difluoro-4-methylsulfonylphenyl)phenyl]-3-methyl-8-(trifluoromethyl)quinoline?
4-[3-(2,5-difluoro-4-methylsulfonylphenyl)phenyl]-3-methyl-8-(trifluoromethyl)quinoline has a molecular weight of 477.45 g/mol, XLogP of 6.58, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2,5-difluoro-4-methylsulfonylphenyl)phenyl]-3-methyl-8-(trifluoromethyl)quinoline is sourced from PubChem (CID 68876653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).