1-methyl-2-[2-phenyl-2-[4-(trifluoromethylsulfanyl)phenoxy]ethyl]pyrrolidine

C20H22F3NOS — CID 57037717

IUPAC1-methyl-2-[2-phenyl-2-[4-(trifluoromethylsulfanyl)phenoxy]ethyl]pyrrolidine
SMILESCN1CCCC1CC(Oc1ccc(SC(F)(F)F)cc1)c1ccccc1
InChIInChI=1S/C20H22F3NOS/c1-24-13-5-8-16(24)14-19(15-6-3-2-4-7-15)25-17-9-11-18(12-10-17)26-20(21,22)23/h2-4,6-7,9-12,16,19H,5,8,13-14H2,1H3
InChIKeyJPRNTTHAMXAGSQ-UHFFFAOYSA-N
MW381.46 g/mol
LogP5.90
Rot. Bonds6

About 1-methyl-2-[2-phenyl-2-[4-(trifluoromethylsulfanyl)phenoxy]ethyl]pyrrolidine

1-methyl-2-[2-phenyl-2-[4-(trifluoromethylsulfanyl)phenoxy]ethyl]pyrrolidine (PubChem CID 57037717) has the molecular formula C20H22F3NOS and a molecular weight of 381.46 g/mol. Its IUPAC name is 1-methyl-2-[2-phenyl-2-[4-(trifluoromethylsulfanyl)phenoxy]ethyl]pyrrolidine.

Molecular Properties

Compound Name1-methyl-2-[2-phenyl-2-[4-(trifluoromethylsulfanyl)phenoxy]ethyl]pyrrolidine
PubChem CID57037717
Molecular FormulaC20H22F3NOS
Molecular Weight381.46 g/mol
Exact Mass381.14
IUPAC Name1-methyl-2-[2-phenyl-2-[4-(trifluoromethylsulfanyl)phenoxy]ethyl]pyrrolidine
SMILESCN1CCCC1CC(Oc1ccc(SC(F)(F)F)cc1)c1ccccc1
InChIInChI=1S/C20H22F3NOS/c1-24-13-5-8-16(24)14-19(15-6-3-2-4-7-15)25-17-9-11-18(12-10-17)26-20(21,22)23/h2-4,6-7,9-12,16,19H,5,8,13-14H2,1H3
InChIKeyJPRNTTHAMXAGSQ-UHFFFAOYSA-N
XLogP5.90
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.46
LogP ≤ 55.90
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-phenyl-2-[4-(trifluoromethylsulfanyl)phenoxy]ethyl]pyrrolidine?
The IUPAC name of 1-methyl-2-[2-phenyl-2-[4-(trifluoromethylsulfanyl)phenoxy]ethyl]pyrrolidine (CID 57037717) is 1-methyl-2-[2-phenyl-2-[4-(trifluoromethylsulfanyl)phenoxy]ethyl]pyrrolidine.
What is the SMILES notation for 1-methyl-2-[2-phenyl-2-[4-(trifluoromethylsulfanyl)phenoxy]ethyl]pyrrolidine?
The canonical SMILES for 1-methyl-2-[2-phenyl-2-[4-(trifluoromethylsulfanyl)phenoxy]ethyl]pyrrolidine is CN1CCCC1CC(Oc1ccc(SC(F)(F)F)cc1)c1ccccc1.
What is the InChIKey of 1-methyl-2-[2-phenyl-2-[4-(trifluoromethylsulfanyl)phenoxy]ethyl]pyrrolidine?
The InChIKey is JPRNTTHAMXAGSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3NOS/c1-24-13-5-8-16(24)14-19(15-6-3-2-4-7-15)25-17-9-11-18(12-10-17)26-20(21,22)23/h2-4,6-7,9-12,16,19H,5,8,13-14H2,1H3.
What are the key properties of 1-methyl-2-[2-phenyl-2-[4-(trifluoromethylsulfanyl)phenoxy]ethyl]pyrrolidine?
1-methyl-2-[2-phenyl-2-[4-(trifluoromethylsulfanyl)phenoxy]ethyl]pyrrolidine has a molecular weight of 381.46 g/mol, XLogP of 5.90, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-[2-phenyl-2-[4-(trifluoromethylsulfanyl)phenoxy]ethyl]pyrrolidine is sourced from PubChem (CID 57037717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).