2-(chloromethyl)-3-methyl-4-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethylsulfanyl]pyridine

C13H17ClF3NO2S — CID 18404140

IUPAC2-(chloromethyl)-3-methyl-4-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethylsulfanyl]pyridine
SMILESCc1c(SCCOCCOCC(F)(F)F)ccnc1CCl
InChIInChI=1S/C13H17ClF3NO2S/c1-10-11(8-14)18-3-2-12(10)21-7-6-19-4-5-20-9-13(15,16)17/h2-3H,4-9H2,1H3
InChIKeyZOHQWLXMZCZINA-UHFFFAOYSA-N
MW343.80 g/mol
LogP3.82
Rot. Bonds9

About 2-(chloromethyl)-3-methyl-4-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethylsulfanyl]pyridine

2-(chloromethyl)-3-methyl-4-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethylsulfanyl]pyridine (PubChem CID 18404140) has the molecular formula C13H17ClF3NO2S and a molecular weight of 343.80 g/mol. Its IUPAC name is 2-(chloromethyl)-3-methyl-4-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethylsulfanyl]pyridine.

Molecular Properties

Compound Name2-(chloromethyl)-3-methyl-4-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethylsulfanyl]pyridine
PubChem CID18404140
Molecular FormulaC13H17ClF3NO2S
Molecular Weight343.80 g/mol
Exact Mass343.06
IUPAC Name2-(chloromethyl)-3-methyl-4-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethylsulfanyl]pyridine
SMILESCc1c(SCCOCCOCC(F)(F)F)ccnc1CCl
InChIInChI=1S/C13H17ClF3NO2S/c1-10-11(8-14)18-3-2-12(10)21-7-6-19-4-5-20-9-13(15,16)17/h2-3H,4-9H2,1H3
InChIKeyZOHQWLXMZCZINA-UHFFFAOYSA-N
XLogP3.82
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.80
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 2-(chloromethyl)-3-methyl-4-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethylsulfanyl]pyridine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-3-methyl-4-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethylsulfanyl]pyridine?
The IUPAC name of 2-(chloromethyl)-3-methyl-4-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethylsulfanyl]pyridine (CID 18404140) is 2-(chloromethyl)-3-methyl-4-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethylsulfanyl]pyridine.
What is the SMILES notation for 2-(chloromethyl)-3-methyl-4-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethylsulfanyl]pyridine?
The canonical SMILES for 2-(chloromethyl)-3-methyl-4-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethylsulfanyl]pyridine is Cc1c(SCCOCCOCC(F)(F)F)ccnc1CCl.
What is the InChIKey of 2-(chloromethyl)-3-methyl-4-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethylsulfanyl]pyridine?
The InChIKey is ZOHQWLXMZCZINA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClF3NO2S/c1-10-11(8-14)18-3-2-12(10)21-7-6-19-4-5-20-9-13(15,16)17/h2-3H,4-9H2,1H3.
What are the key properties of 2-(chloromethyl)-3-methyl-4-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethylsulfanyl]pyridine?
2-(chloromethyl)-3-methyl-4-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethylsulfanyl]pyridine has a molecular weight of 343.80 g/mol, XLogP of 3.82, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-3-methyl-4-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethylsulfanyl]pyridine is sourced from PubChem (CID 18404140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).