2-[2-bromo-5-[4-(trifluoromethyl)phenyl]sulfonylphenyl]pyridine

C18H11BrF3NO2S — CID 135022542

IUPAC2-[2-bromo-5-[4-(trifluoromethyl)phenyl]sulfonylphenyl]pyridine
SMILESO=S(=O)(c1ccc(C(F)(F)F)cc1)c1ccc(Br)c(-c2ccccn2)c1
InChIInChI=1S/C18H11BrF3NO2S/c19-16-9-8-14(11-15(16)17-3-1-2-10-23-17)26(24,25)13-6-4-12(5-7-13)18(20,21)22/h1-11H
InChIKeyGHCPNYORYHYBMR-UHFFFAOYSA-N
MW442.26 g/mol
LogP5.36
Rot. Bonds3

About 2-[2-bromo-5-[4-(trifluoromethyl)phenyl]sulfonylphenyl]pyridine

2-[2-bromo-5-[4-(trifluoromethyl)phenyl]sulfonylphenyl]pyridine (PubChem CID 135022542) has the molecular formula C18H11BrF3NO2S and a molecular weight of 442.26 g/mol. Its IUPAC name is 2-[2-bromo-5-[4-(trifluoromethyl)phenyl]sulfonylphenyl]pyridine.

Molecular Properties

Compound Name2-[2-bromo-5-[4-(trifluoromethyl)phenyl]sulfonylphenyl]pyridine
PubChem CID135022542
Molecular FormulaC18H11BrF3NO2S
Molecular Weight442.26 g/mol
Exact Mass440.96
IUPAC Name2-[2-bromo-5-[4-(trifluoromethyl)phenyl]sulfonylphenyl]pyridine
SMILESO=S(=O)(c1ccc(C(F)(F)F)cc1)c1ccc(Br)c(-c2ccccn2)c1
InChIInChI=1S/C18H11BrF3NO2S/c19-16-9-8-14(11-15(16)17-3-1-2-10-23-17)26(24,25)13-6-4-12(5-7-13)18(20,21)22/h1-11H
InChIKeyGHCPNYORYHYBMR-UHFFFAOYSA-N
XLogP5.36
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.26
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-bromo-5-[4-(trifluoromethyl)phenyl]sulfonylphenyl]pyridine?
The IUPAC name of 2-[2-bromo-5-[4-(trifluoromethyl)phenyl]sulfonylphenyl]pyridine (CID 135022542) is 2-[2-bromo-5-[4-(trifluoromethyl)phenyl]sulfonylphenyl]pyridine.
What is the SMILES notation for 2-[2-bromo-5-[4-(trifluoromethyl)phenyl]sulfonylphenyl]pyridine?
The canonical SMILES for 2-[2-bromo-5-[4-(trifluoromethyl)phenyl]sulfonylphenyl]pyridine is O=S(=O)(c1ccc(C(F)(F)F)cc1)c1ccc(Br)c(-c2ccccn2)c1.
What is the InChIKey of 2-[2-bromo-5-[4-(trifluoromethyl)phenyl]sulfonylphenyl]pyridine?
The InChIKey is GHCPNYORYHYBMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11BrF3NO2S/c19-16-9-8-14(11-15(16)17-3-1-2-10-23-17)26(24,25)13-6-4-12(5-7-13)18(20,21)22/h1-11H.
What are the key properties of 2-[2-bromo-5-[4-(trifluoromethyl)phenyl]sulfonylphenyl]pyridine?
2-[2-bromo-5-[4-(trifluoromethyl)phenyl]sulfonylphenyl]pyridine has a molecular weight of 442.26 g/mol, XLogP of 5.36, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-bromo-5-[4-(trifluoromethyl)phenyl]sulfonylphenyl]pyridine is sourced from PubChem (CID 135022542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).