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

C15H21ClF3NO3S — CID 139756435

IUPAC2-(chloromethyl)-3-methyl-4-[2-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethoxy]ethylsulfanyl]pyridine
SMILESCc1c(SCCOCCOCCOCC(F)(F)F)ccnc1CCl
InChIInChI=1S/C15H21ClF3NO3S/c1-12-13(10-16)20-3-2-14(12)24-9-8-22-5-4-21-6-7-23-11-15(17,18)19/h2-3H,4-11H2,1H3
InChIKeyYDEYPNGMKUZVGU-UHFFFAOYSA-N
MW387.85 g/mol
LogP3.83
Rot. Bonds12

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

2-(chloromethyl)-3-methyl-4-[2-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethoxy]ethylsulfanyl]pyridine (PubChem CID 139756435) has the molecular formula C15H21ClF3NO3S and a molecular weight of 387.85 g/mol. Its IUPAC name is 2-(chloromethyl)-3-methyl-4-[2-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethoxy]ethylsulfanyl]pyridine.

Molecular Properties

Compound Name2-(chloromethyl)-3-methyl-4-[2-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethoxy]ethylsulfanyl]pyridine
PubChem CID139756435
Molecular FormulaC15H21ClF3NO3S
Molecular Weight387.85 g/mol
Exact Mass387.09
IUPAC Name2-(chloromethyl)-3-methyl-4-[2-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethoxy]ethylsulfanyl]pyridine
SMILESCc1c(SCCOCCOCCOCC(F)(F)F)ccnc1CCl
InChIInChI=1S/C15H21ClF3NO3S/c1-12-13(10-16)20-3-2-14(12)24-9-8-22-5-4-21-6-7-23-11-15(17,18)19/h2-3H,4-11H2,1H3
InChIKeyYDEYPNGMKUZVGU-UHFFFAOYSA-N
XLogP3.83
TPSA40.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.85
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(Chloromethyl)-3-methyl-4-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethylsulfanyl]pyridine
CID 18404140
2,3-Dimethyl-4-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethylsulfanyl]pyridine
CID 54015749
4-[2-(2-(2,2,2-Trifluoroethoxy)-ethoxy)ethyl]thio-3-methylpyridine-1-oxide
CID 66739713
2,3-Dimethyl-1-oxido-4-[4-(2,2,2-trifluoroethoxy)butylsulfanyl]pyridin-1-ium
CID 85754264
3-Methyl-4-methylsulfanyl-2-(trifluoromethyl)pyridine
CID 124171957
3-ethylsulfanyl-N-(2-hydroxyethyl)-5-(trifluoromethyl)pyridine-2-carboximidoyl chloride
CID 135270987
2,3-Dimethyl-1-oxido-4-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethylsulfanyl]pyridin-1-ium
CID 139756423
2,3-Dimethyl-1-oxido-4-[2-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethoxy]ethylsulfanyl]pyridin-1-ium
CID 139756433
4-[2-[2-(2-Fluoroethoxy)ethoxy]ethylsulfanyl]-2,3-dimethyl-1-oxidopyridin-1-ium
CID 139756454
2,3,5-Trimethyl-1-oxido-4-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethylsulfanyl]pyridin-1-ium
CID 139756459
2,5-Dimethyl-1-oxido-4-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethylsulfanyl]pyridin-1-ium
CID 139756460
2,3-Dimethyl-1-oxido-4-[2-[2-(3,3,3-trifluoropropoxy)ethoxy]ethylsulfanyl]pyridin-1-ium
CID 139756463

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-3-methyl-4-[2-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethoxy]ethylsulfanyl]pyridine?
The IUPAC name of 2-(chloromethyl)-3-methyl-4-[2-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethoxy]ethylsulfanyl]pyridine (CID 139756435) is 2-(chloromethyl)-3-methyl-4-[2-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethoxy]ethylsulfanyl]pyridine.
What is the SMILES notation for 2-(chloromethyl)-3-methyl-4-[2-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethoxy]ethylsulfanyl]pyridine?
The canonical SMILES for 2-(chloromethyl)-3-methyl-4-[2-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethoxy]ethylsulfanyl]pyridine is Cc1c(SCCOCCOCCOCC(F)(F)F)ccnc1CCl.
What is the InChIKey of 2-(chloromethyl)-3-methyl-4-[2-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethoxy]ethylsulfanyl]pyridine?
The InChIKey is YDEYPNGMKUZVGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClF3NO3S/c1-12-13(10-16)20-3-2-14(12)24-9-8-22-5-4-21-6-7-23-11-15(17,18)19/h2-3H,4-11H2,1H3.
What are the key properties of 2-(chloromethyl)-3-methyl-4-[2-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethoxy]ethylsulfanyl]pyridine?
2-(chloromethyl)-3-methyl-4-[2-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethoxy]ethylsulfanyl]pyridine has a molecular weight of 387.85 g/mol, XLogP of 3.83, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-3-methyl-4-[2-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethoxy]ethylsulfanyl]pyridine is sourced from PubChem (CID 139756435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).