3-(4-methylsulfanylphenoxy)-1-(2,2,2-trifluoroethyl)pyrrolidine

C13H16F3NOS — CID 162568983

IUPAC3-(4-methylsulfanylphenoxy)-1-(2,2,2-trifluoroethyl)pyrrolidine
SMILESCSc1ccc(OC2CCN(CC(F)(F)F)C2)cc1
InChIInChI=1S/C13H16F3NOS/c1-19-12-4-2-10(3-5-12)18-11-6-7-17(8-11)9-13(14,15)16/h2-5,11H,6-9H2,1H3
InChIKeyOURQWGVWMVMCGH-UHFFFAOYSA-N
MW291.34 g/mol
LogP3.42
Rot. Bonds4

About 3-(4-methylsulfanylphenoxy)-1-(2,2,2-trifluoroethyl)pyrrolidine

3-(4-methylsulfanylphenoxy)-1-(2,2,2-trifluoroethyl)pyrrolidine (PubChem CID 162568983) has the molecular formula C13H16F3NOS and a molecular weight of 291.34 g/mol. Its IUPAC name is 3-(4-methylsulfanylphenoxy)-1-(2,2,2-trifluoroethyl)pyrrolidine.

Molecular Properties

Compound Name3-(4-methylsulfanylphenoxy)-1-(2,2,2-trifluoroethyl)pyrrolidine
PubChem CID162568983
Molecular FormulaC13H16F3NOS
Molecular Weight291.34 g/mol
Exact Mass291.09
IUPAC Name3-(4-methylsulfanylphenoxy)-1-(2,2,2-trifluoroethyl)pyrrolidine
SMILESCSc1ccc(OC2CCN(CC(F)(F)F)C2)cc1
InChIInChI=1S/C13H16F3NOS/c1-19-12-4-2-10(3-5-12)18-11-6-7-17(8-11)9-13(14,15)16/h2-5,11H,6-9H2,1H3
InChIKeyOURQWGVWMVMCGH-UHFFFAOYSA-N
XLogP3.42
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.34
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(Cyclopropylmethyl)-3-methyl-3-(4-methylsulfanylphenoxy)pyrrolidine
CID 155523230
4-[3-(4-Butoxyphenyl)sulfanylpropyl]morpholine
CID 232585
2,2-difluoro-N-methyl-N-[2-(3-methylsulfonylphenoxy)ethyl]ethanamine
CID 72006611
(3r)-1-(Cyclopropylmethyl)-3-Methyl-3-(4-Methylsulfanylphenoxy)pyrrolidine
CID 91754979
4-[2-(4-Methylsulfanylphenoxy)ethyl]morpholine
CID 86992155
2-[2-(3-Fluoro-4-methoxyphenyl)sulfanylethyl]-1-methylpyrrolidine
CID 18355469
1-Methyl-4-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]sulfanylpiperidine
CID 18722965
1-Methyl-4-[4-(2,2,2-trifluoroethoxy)phenyl]sulfanylpiperidine
CID 18722970
1-Methyl-4-[4-(2,2,2-trifluoroethylsulfanyl)phenoxy]piperidine
CID 18722973
(Z)-fluoro-[4-(1-methylpiperidin-4-yl)oxyphenyl]-(1,2,2,2-tetrafluoroethylidene)-lambda4-sulfane
CID 18723220
1-Methyl-2-[2-[2-(trifluoromethylsulfanyl)phenoxy]ethyl]pyrrolidine
CID 23339101
1-Methyl-2-[2-[3-(trifluoromethylsulfanyl)phenoxy]ethyl]pyrrolidine
CID 23339543

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylsulfanylphenoxy)-1-(2,2,2-trifluoroethyl)pyrrolidine?
The IUPAC name of 3-(4-methylsulfanylphenoxy)-1-(2,2,2-trifluoroethyl)pyrrolidine (CID 162568983) is 3-(4-methylsulfanylphenoxy)-1-(2,2,2-trifluoroethyl)pyrrolidine.
What is the SMILES notation for 3-(4-methylsulfanylphenoxy)-1-(2,2,2-trifluoroethyl)pyrrolidine?
The canonical SMILES for 3-(4-methylsulfanylphenoxy)-1-(2,2,2-trifluoroethyl)pyrrolidine is CSc1ccc(OC2CCN(CC(F)(F)F)C2)cc1.
What is the InChIKey of 3-(4-methylsulfanylphenoxy)-1-(2,2,2-trifluoroethyl)pyrrolidine?
The InChIKey is OURQWGVWMVMCGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3NOS/c1-19-12-4-2-10(3-5-12)18-11-6-7-17(8-11)9-13(14,15)16/h2-5,11H,6-9H2,1H3.
What are the key properties of 3-(4-methylsulfanylphenoxy)-1-(2,2,2-trifluoroethyl)pyrrolidine?
3-(4-methylsulfanylphenoxy)-1-(2,2,2-trifluoroethyl)pyrrolidine has a molecular weight of 291.34 g/mol, XLogP of 3.42, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylsulfanylphenoxy)-1-(2,2,2-trifluoroethyl)pyrrolidine is sourced from PubChem (CID 162568983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).