3-chloro-2-(naphthalen-1-ylmethylsulfanyl)-5-(trifluoromethyl)pyridine

C17H11ClF3NS — CID 2502540

IUPAC3-chloro-2-(naphthalen-1-ylmethylsulfanyl)-5-(trifluoromethyl)pyridine
SMILESFC(F)(F)c1cnc(SCc2cccc3ccccc23)c(Cl)c1
InChIInChI=1S/C17H11ClF3NS/c18-15-8-13(17(19,20)21)9-22-16(15)23-10-12-6-3-5-11-4-1-2-7-14(11)12/h1-9H,10H2
InChIKeyYTVQNZPFDYOLKJ-UHFFFAOYSA-N
MW353.80 g/mol
LogP6.20
Rot. Bonds3

About 3-chloro-2-(naphthalen-1-ylmethylsulfanyl)-5-(trifluoromethyl)pyridine

3-chloro-2-(naphthalen-1-ylmethylsulfanyl)-5-(trifluoromethyl)pyridine (PubChem CID 2502540) has the molecular formula C17H11ClF3NS and a molecular weight of 353.80 g/mol. Its IUPAC name is 3-chloro-2-(naphthalen-1-ylmethylsulfanyl)-5-(trifluoromethyl)pyridine.

Molecular Properties

Compound Name3-chloro-2-(naphthalen-1-ylmethylsulfanyl)-5-(trifluoromethyl)pyridine
PubChem CID2502540
Molecular FormulaC17H11ClF3NS
Molecular Weight353.80 g/mol
Exact Mass353.03
IUPAC Name3-chloro-2-(naphthalen-1-ylmethylsulfanyl)-5-(trifluoromethyl)pyridine
SMILESFC(F)(F)c1cnc(SCc2cccc3ccccc23)c(Cl)c1
InChIInChI=1S/C17H11ClF3NS/c18-15-8-13(17(19,20)21)9-22-16(15)23-10-12-6-3-5-11-4-1-2-7-14(11)12/h1-9H,10H2
InChIKeyYTVQNZPFDYOLKJ-UHFFFAOYSA-N
XLogP6.20
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.80
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-(naphthalen-1-ylmethylsulfanyl)-5-(trifluoromethyl)pyridine?
The IUPAC name of 3-chloro-2-(naphthalen-1-ylmethylsulfanyl)-5-(trifluoromethyl)pyridine (CID 2502540) is 3-chloro-2-(naphthalen-1-ylmethylsulfanyl)-5-(trifluoromethyl)pyridine.
What is the SMILES notation for 3-chloro-2-(naphthalen-1-ylmethylsulfanyl)-5-(trifluoromethyl)pyridine?
The canonical SMILES for 3-chloro-2-(naphthalen-1-ylmethylsulfanyl)-5-(trifluoromethyl)pyridine is FC(F)(F)c1cnc(SCc2cccc3ccccc23)c(Cl)c1.
What is the InChIKey of 3-chloro-2-(naphthalen-1-ylmethylsulfanyl)-5-(trifluoromethyl)pyridine?
The InChIKey is YTVQNZPFDYOLKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClF3NS/c18-15-8-13(17(19,20)21)9-22-16(15)23-10-12-6-3-5-11-4-1-2-7-14(11)12/h1-9H,10H2.
What are the key properties of 3-chloro-2-(naphthalen-1-ylmethylsulfanyl)-5-(trifluoromethyl)pyridine?
3-chloro-2-(naphthalen-1-ylmethylsulfanyl)-5-(trifluoromethyl)pyridine has a molecular weight of 353.80 g/mol, XLogP of 6.20, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-(naphthalen-1-ylmethylsulfanyl)-5-(trifluoromethyl)pyridine is sourced from PubChem (CID 2502540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).