[4-(trifluoromethylsulfanyl)phenyl]methyl piperidine-1-carboxylate

C14H16F3NO2S — CID 66720558

IUPAC[4-(trifluoromethylsulfanyl)phenyl]methyl piperidine-1-carboxylate
SMILESO=C(OCc1ccc(SC(F)(F)F)cc1)N1CCCCC1
InChIInChI=1S/C14H16F3NO2S/c15-14(16,17)21-12-6-4-11(5-7-12)10-20-13(19)18-8-2-1-3-9-18/h4-7H,1-3,8-10H2
InChIKeyIORZZPDOAURWRV-UHFFFAOYSA-N
MW319.35 g/mol
LogP4.42
Rot. Bonds3

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

[4-(trifluoromethylsulfanyl)phenyl]methyl piperidine-1-carboxylate (PubChem CID 66720558) has the molecular formula C14H16F3NO2S and a molecular weight of 319.35 g/mol. Its IUPAC name is [4-(trifluoromethylsulfanyl)phenyl]methyl piperidine-1-carboxylate.

Molecular Properties

Compound Name[4-(trifluoromethylsulfanyl)phenyl]methyl piperidine-1-carboxylate
PubChem CID66720558
Molecular FormulaC14H16F3NO2S
Molecular Weight319.35 g/mol
Exact Mass319.09
IUPAC Name[4-(trifluoromethylsulfanyl)phenyl]methyl piperidine-1-carboxylate
SMILESO=C(OCc1ccc(SC(F)(F)F)cc1)N1CCCCC1
InChIInChI=1S/C14H16F3NO2S/c15-14(16,17)21-12-6-4-11(5-7-12)10-20-13(19)18-8-2-1-3-9-18/h4-7H,1-3,8-10H2
InChIKeyIORZZPDOAURWRV-UHFFFAOYSA-N
XLogP4.42
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.35
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [4-(trifluoromethylsulfanyl)phenyl]methyl piperidine-1-carboxylate?
The IUPAC name of [4-(trifluoromethylsulfanyl)phenyl]methyl piperidine-1-carboxylate (CID 66720558) is [4-(trifluoromethylsulfanyl)phenyl]methyl piperidine-1-carboxylate.
What is the SMILES notation for [4-(trifluoromethylsulfanyl)phenyl]methyl piperidine-1-carboxylate?
The canonical SMILES for [4-(trifluoromethylsulfanyl)phenyl]methyl piperidine-1-carboxylate is O=C(OCc1ccc(SC(F)(F)F)cc1)N1CCCCC1.
What is the InChIKey of [4-(trifluoromethylsulfanyl)phenyl]methyl piperidine-1-carboxylate?
The InChIKey is IORZZPDOAURWRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3NO2S/c15-14(16,17)21-12-6-4-11(5-7-12)10-20-13(19)18-8-2-1-3-9-18/h4-7H,1-3,8-10H2.
What are the key properties of [4-(trifluoromethylsulfanyl)phenyl]methyl piperidine-1-carboxylate?
[4-(trifluoromethylsulfanyl)phenyl]methyl piperidine-1-carboxylate has a molecular weight of 319.35 g/mol, XLogP of 4.42, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(trifluoromethylsulfanyl)phenyl]methyl piperidine-1-carboxylate is sourced from PubChem (CID 66720558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).