2-(4-chloro-3-methoxyphenyl)-3-methylsulfanyl-5-(trifluoromethyl)pyridine

C14H11ClF3NOS — CID 19068756

IUPAC2-(4-chloro-3-methoxyphenyl)-3-methylsulfanyl-5-(trifluoromethyl)pyridine
SMILESCOc1cc(-c2ncc(C(F)(F)F)cc2SC)ccc1Cl
InChIInChI=1S/C14H11ClF3NOS/c1-20-11-5-8(3-4-10(11)15)13-12(21-2)6-9(7-19-13)14(16,17)18/h3-7H,1-2H3
InChIKeyQWMDPEZQBDJVGR-UHFFFAOYSA-N
MW333.76 g/mol
LogP5.15
Rot. Bonds3

About 2-(4-chloro-3-methoxyphenyl)-3-methylsulfanyl-5-(trifluoromethyl)pyridine

2-(4-chloro-3-methoxyphenyl)-3-methylsulfanyl-5-(trifluoromethyl)pyridine (PubChem CID 19068756) has the molecular formula C14H11ClF3NOS and a molecular weight of 333.76 g/mol. Its IUPAC name is 2-(4-chloro-3-methoxyphenyl)-3-methylsulfanyl-5-(trifluoromethyl)pyridine.

Molecular Properties

Compound Name2-(4-chloro-3-methoxyphenyl)-3-methylsulfanyl-5-(trifluoromethyl)pyridine
PubChem CID19068756
Molecular FormulaC14H11ClF3NOS
Molecular Weight333.76 g/mol
Exact Mass333.02
IUPAC Name2-(4-chloro-3-methoxyphenyl)-3-methylsulfanyl-5-(trifluoromethyl)pyridine
SMILESCOc1cc(-c2ncc(C(F)(F)F)cc2SC)ccc1Cl
InChIInChI=1S/C14H11ClF3NOS/c1-20-11-5-8(3-4-10(11)15)13-12(21-2)6-9(7-19-13)14(16,17)18/h3-7H,1-2H3
InChIKeyQWMDPEZQBDJVGR-UHFFFAOYSA-N
XLogP5.15
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.76
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3-methoxyphenyl)-3-methylsulfanyl-5-(trifluoromethyl)pyridine?
The IUPAC name of 2-(4-chloro-3-methoxyphenyl)-3-methylsulfanyl-5-(trifluoromethyl)pyridine (CID 19068756) is 2-(4-chloro-3-methoxyphenyl)-3-methylsulfanyl-5-(trifluoromethyl)pyridine.
What is the SMILES notation for 2-(4-chloro-3-methoxyphenyl)-3-methylsulfanyl-5-(trifluoromethyl)pyridine?
The canonical SMILES for 2-(4-chloro-3-methoxyphenyl)-3-methylsulfanyl-5-(trifluoromethyl)pyridine is COc1cc(-c2ncc(C(F)(F)F)cc2SC)ccc1Cl.
What is the InChIKey of 2-(4-chloro-3-methoxyphenyl)-3-methylsulfanyl-5-(trifluoromethyl)pyridine?
The InChIKey is QWMDPEZQBDJVGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClF3NOS/c1-20-11-5-8(3-4-10(11)15)13-12(21-2)6-9(7-19-13)14(16,17)18/h3-7H,1-2H3.
What are the key properties of 2-(4-chloro-3-methoxyphenyl)-3-methylsulfanyl-5-(trifluoromethyl)pyridine?
2-(4-chloro-3-methoxyphenyl)-3-methylsulfanyl-5-(trifluoromethyl)pyridine has a molecular weight of 333.76 g/mol, XLogP of 5.15, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-3-methoxyphenyl)-3-methylsulfanyl-5-(trifluoromethyl)pyridine is sourced from PubChem (CID 19068756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).