2-[2-phenyl-2-[4-(trifluoromethylsulfanyl)phenoxy]ethyl]piperidine

C20H22F3NOS — CID 57076004

IUPAC2-[2-phenyl-2-[4-(trifluoromethylsulfanyl)phenoxy]ethyl]piperidine
SMILESFC(F)(F)Sc1ccc(OC(CC2CCCCN2)c2ccccc2)cc1
InChIInChI=1S/C20H22F3NOS/c21-20(22,23)26-18-11-9-17(10-12-18)25-19(15-6-2-1-3-7-15)14-16-8-4-5-13-24-16/h1-3,6-7,9-12,16,19,24H,4-5,8,13-14H2
InChIKeyCMYMICICSULFFI-UHFFFAOYSA-N
MW381.46 g/mol
LogP5.95
Rot. Bonds6

About 2-[2-phenyl-2-[4-(trifluoromethylsulfanyl)phenoxy]ethyl]piperidine

2-[2-phenyl-2-[4-(trifluoromethylsulfanyl)phenoxy]ethyl]piperidine (PubChem CID 57076004) has the molecular formula C20H22F3NOS and a molecular weight of 381.46 g/mol. Its IUPAC name is 2-[2-phenyl-2-[4-(trifluoromethylsulfanyl)phenoxy]ethyl]piperidine.

Molecular Properties

Compound Name2-[2-phenyl-2-[4-(trifluoromethylsulfanyl)phenoxy]ethyl]piperidine
PubChem CID57076004
Molecular FormulaC20H22F3NOS
Molecular Weight381.46 g/mol
Exact Mass381.14
IUPAC Name2-[2-phenyl-2-[4-(trifluoromethylsulfanyl)phenoxy]ethyl]piperidine
SMILESFC(F)(F)Sc1ccc(OC(CC2CCCCN2)c2ccccc2)cc1
InChIInChI=1S/C20H22F3NOS/c21-20(22,23)26-18-11-9-17(10-12-18)25-19(15-6-2-1-3-7-15)14-16-8-4-5-13-24-16/h1-3,6-7,9-12,16,19,24H,4-5,8,13-14H2
InChIKeyCMYMICICSULFFI-UHFFFAOYSA-N
XLogP5.95
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.46
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-phenyl-2-[4-(trifluoromethylsulfanyl)phenoxy]ethyl]piperidine?
The IUPAC name of 2-[2-phenyl-2-[4-(trifluoromethylsulfanyl)phenoxy]ethyl]piperidine (CID 57076004) is 2-[2-phenyl-2-[4-(trifluoromethylsulfanyl)phenoxy]ethyl]piperidine.
What is the SMILES notation for 2-[2-phenyl-2-[4-(trifluoromethylsulfanyl)phenoxy]ethyl]piperidine?
The canonical SMILES for 2-[2-phenyl-2-[4-(trifluoromethylsulfanyl)phenoxy]ethyl]piperidine is FC(F)(F)Sc1ccc(OC(CC2CCCCN2)c2ccccc2)cc1.
What is the InChIKey of 2-[2-phenyl-2-[4-(trifluoromethylsulfanyl)phenoxy]ethyl]piperidine?
The InChIKey is CMYMICICSULFFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3NOS/c21-20(22,23)26-18-11-9-17(10-12-18)25-19(15-6-2-1-3-7-15)14-16-8-4-5-13-24-16/h1-3,6-7,9-12,16,19,24H,4-5,8,13-14H2.
What are the key properties of 2-[2-phenyl-2-[4-(trifluoromethylsulfanyl)phenoxy]ethyl]piperidine?
2-[2-phenyl-2-[4-(trifluoromethylsulfanyl)phenoxy]ethyl]piperidine has a molecular weight of 381.46 g/mol, XLogP of 5.95, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-phenyl-2-[4-(trifluoromethylsulfanyl)phenoxy]ethyl]piperidine is sourced from PubChem (CID 57076004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).