1-methyl-2-[2-[3-(trifluoromethylsulfanyl)phenoxy]ethyl]pyrrolidine

C14H18F3NOS — CID 23339543

IUPAC1-methyl-2-[2-[3-(trifluoromethylsulfanyl)phenoxy]ethyl]pyrrolidine
SMILESCN1CCCC1CCOc1cccc(SC(F)(F)F)c1
InChIInChI=1S/C14H18F3NOS/c1-18-8-3-4-11(18)7-9-19-12-5-2-6-13(10-12)20-14(15,16)17/h2,5-6,10-11H,3-4,7-9H2,1H3
InChIKeyWLCPPSZDJRDHEQ-UHFFFAOYSA-N
MW305.37 g/mol
LogP4.16
Rot. Bonds5

About 1-methyl-2-[2-[3-(trifluoromethylsulfanyl)phenoxy]ethyl]pyrrolidine

1-methyl-2-[2-[3-(trifluoromethylsulfanyl)phenoxy]ethyl]pyrrolidine (PubChem CID 23339543) has the molecular formula C14H18F3NOS and a molecular weight of 305.37 g/mol. Its IUPAC name is 1-methyl-2-[2-[3-(trifluoromethylsulfanyl)phenoxy]ethyl]pyrrolidine.

Molecular Properties

Compound Name1-methyl-2-[2-[3-(trifluoromethylsulfanyl)phenoxy]ethyl]pyrrolidine
PubChem CID23339543
Molecular FormulaC14H18F3NOS
Molecular Weight305.37 g/mol
Exact Mass305.11
IUPAC Name1-methyl-2-[2-[3-(trifluoromethylsulfanyl)phenoxy]ethyl]pyrrolidine
SMILESCN1CCCC1CCOc1cccc(SC(F)(F)F)c1
InChIInChI=1S/C14H18F3NOS/c1-18-8-3-4-11(18)7-9-19-12-5-2-6-13(10-12)20-14(15,16)17/h2,5-6,10-11H,3-4,7-9H2,1H3
InChIKeyWLCPPSZDJRDHEQ-UHFFFAOYSA-N
XLogP4.16
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-[2-[3-(trifluoromethylsulfanyl)phenoxy]ethyl]pyrrolidine?
The IUPAC name of 1-methyl-2-[2-[3-(trifluoromethylsulfanyl)phenoxy]ethyl]pyrrolidine (CID 23339543) is 1-methyl-2-[2-[3-(trifluoromethylsulfanyl)phenoxy]ethyl]pyrrolidine.
What is the SMILES notation for 1-methyl-2-[2-[3-(trifluoromethylsulfanyl)phenoxy]ethyl]pyrrolidine?
The canonical SMILES for 1-methyl-2-[2-[3-(trifluoromethylsulfanyl)phenoxy]ethyl]pyrrolidine is CN1CCCC1CCOc1cccc(SC(F)(F)F)c1.
What is the InChIKey of 1-methyl-2-[2-[3-(trifluoromethylsulfanyl)phenoxy]ethyl]pyrrolidine?
The InChIKey is WLCPPSZDJRDHEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3NOS/c1-18-8-3-4-11(18)7-9-19-12-5-2-6-13(10-12)20-14(15,16)17/h2,5-6,10-11H,3-4,7-9H2,1H3.
What are the key properties of 1-methyl-2-[2-[3-(trifluoromethylsulfanyl)phenoxy]ethyl]pyrrolidine?
1-methyl-2-[2-[3-(trifluoromethylsulfanyl)phenoxy]ethyl]pyrrolidine has a molecular weight of 305.37 g/mol, XLogP of 4.16, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-[2-[3-(trifluoromethylsulfanyl)phenoxy]ethyl]pyrrolidine is sourced from PubChem (CID 23339543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).