4-[2-fluoro-5-(4-methylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinoline

C23H15F4NO3S — CID 68876323

IUPAC4-[2-fluoro-5-(4-methylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinoline
SMILESCS(=O)(=O)c1ccc(Oc2ccc(F)c(-c3ccnc4c(C(F)(F)F)cccc34)c2)cc1
InChIInChI=1S/C23H15F4NO3S/c1-32(29,30)16-8-5-14(6-9-16)31-15-7-10-21(24)19(13-15)17-11-12-28-22-18(17)3-2-4-20(22)23(25,26)27/h2-13H,1H3
InChIKeyWCKJDTQCBPNWFV-UHFFFAOYSA-N
MW461.44 g/mol
LogP6.26
Rot. Bonds4

About 4-[2-fluoro-5-(4-methylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinoline

4-[2-fluoro-5-(4-methylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinoline (PubChem CID 68876323) has the molecular formula C23H15F4NO3S and a molecular weight of 461.44 g/mol. Its IUPAC name is 4-[2-fluoro-5-(4-methylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinoline.

Molecular Properties

Compound Name4-[2-fluoro-5-(4-methylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinoline
PubChem CID68876323
Molecular FormulaC23H15F4NO3S
Molecular Weight461.44 g/mol
Exact Mass461.07
IUPAC Name4-[2-fluoro-5-(4-methylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinoline
SMILESCS(=O)(=O)c1ccc(Oc2ccc(F)c(-c3ccnc4c(C(F)(F)F)cccc34)c2)cc1
InChIInChI=1S/C23H15F4NO3S/c1-32(29,30)16-8-5-14(6-9-16)31-15-7-10-21(24)19(13-15)17-11-12-28-22-18(17)3-2-4-20(22)23(25,26)27/h2-13H,1H3
InChIKeyWCKJDTQCBPNWFV-UHFFFAOYSA-N
XLogP6.26
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.44
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-fluoro-5-(4-methylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinoline?
The IUPAC name of 4-[2-fluoro-5-(4-methylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinoline (CID 68876323) is 4-[2-fluoro-5-(4-methylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinoline.
What is the SMILES notation for 4-[2-fluoro-5-(4-methylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinoline?
The canonical SMILES for 4-[2-fluoro-5-(4-methylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinoline is CS(=O)(=O)c1ccc(Oc2ccc(F)c(-c3ccnc4c(C(F)(F)F)cccc34)c2)cc1.
What is the InChIKey of 4-[2-fluoro-5-(4-methylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinoline?
The InChIKey is WCKJDTQCBPNWFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15F4NO3S/c1-32(29,30)16-8-5-14(6-9-16)31-15-7-10-21(24)19(13-15)17-11-12-28-22-18(17)3-2-4-20(22)23(25,26)27/h2-13H,1H3.
What are the key properties of 4-[2-fluoro-5-(4-methylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinoline?
4-[2-fluoro-5-(4-methylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinoline has a molecular weight of 461.44 g/mol, XLogP of 6.26, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-fluoro-5-(4-methylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinoline is sourced from PubChem (CID 68876323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).