benzyl 4-[2-(trifluoromethylsulfanyl)phenyl]piperidine-1-carboxylate

C20H20F3NO2S — CID 22622234

IUPACbenzyl 4-[2-(trifluoromethylsulfanyl)phenyl]piperidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC(c2ccccc2SC(F)(F)F)CC1
InChIInChI=1S/C20H20F3NO2S/c21-20(22,23)27-18-9-5-4-8-17(18)16-10-12-24(13-11-16)19(25)26-14-15-6-2-1-3-7-15/h1-9,16H,10-14H2
InChIKeyLOLHEELNUFAOMI-UHFFFAOYSA-N
MW395.45 g/mol
LogP5.81
Rot. Bonds4

About benzyl 4-[2-(trifluoromethylsulfanyl)phenyl]piperidine-1-carboxylate

benzyl 4-[2-(trifluoromethylsulfanyl)phenyl]piperidine-1-carboxylate (PubChem CID 22622234) has the molecular formula C20H20F3NO2S and a molecular weight of 395.45 g/mol. Its IUPAC name is benzyl 4-[2-(trifluoromethylsulfanyl)phenyl]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[2-(trifluoromethylsulfanyl)phenyl]piperidine-1-carboxylate
PubChem CID22622234
Molecular FormulaC20H20F3NO2S
Molecular Weight395.45 g/mol
Exact Mass395.12
IUPAC Namebenzyl 4-[2-(trifluoromethylsulfanyl)phenyl]piperidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC(c2ccccc2SC(F)(F)F)CC1
InChIInChI=1S/C20H20F3NO2S/c21-20(22,23)27-18-9-5-4-8-17(18)16-10-12-24(13-11-16)19(25)26-14-15-6-2-1-3-7-15/h1-9,16H,10-14H2
InChIKeyLOLHEELNUFAOMI-UHFFFAOYSA-N
XLogP5.81
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.45
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of benzyl 4-[2-(trifluoromethylsulfanyl)phenyl]piperidine-1-carboxylate?
The IUPAC name of benzyl 4-[2-(trifluoromethylsulfanyl)phenyl]piperidine-1-carboxylate (CID 22622234) is benzyl 4-[2-(trifluoromethylsulfanyl)phenyl]piperidine-1-carboxylate.
What is the SMILES notation for benzyl 4-[2-(trifluoromethylsulfanyl)phenyl]piperidine-1-carboxylate?
The canonical SMILES for benzyl 4-[2-(trifluoromethylsulfanyl)phenyl]piperidine-1-carboxylate is O=C(OCc1ccccc1)N1CCC(c2ccccc2SC(F)(F)F)CC1.
What is the InChIKey of benzyl 4-[2-(trifluoromethylsulfanyl)phenyl]piperidine-1-carboxylate?
The InChIKey is LOLHEELNUFAOMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3NO2S/c21-20(22,23)27-18-9-5-4-8-17(18)16-10-12-24(13-11-16)19(25)26-14-15-6-2-1-3-7-15/h1-9,16H,10-14H2.
What are the key properties of benzyl 4-[2-(trifluoromethylsulfanyl)phenyl]piperidine-1-carboxylate?
benzyl 4-[2-(trifluoromethylsulfanyl)phenyl]piperidine-1-carboxylate has a molecular weight of 395.45 g/mol, XLogP of 5.81, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[2-(trifluoromethylsulfanyl)phenyl]piperidine-1-carboxylate is sourced from PubChem (CID 22622234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).