ethyl 1-[2-(trifluoromethylsulfanyl)ethyl]piperidine-3-carboxylate

C11H18F3NO2S — CID 116617414

IUPACethyl 1-[2-(trifluoromethylsulfanyl)ethyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(CCSC(F)(F)F)C1
InChIInChI=1S/C11H18F3NO2S/c1-2-17-10(16)9-4-3-5-15(8-9)6-7-18-11(12,13)14/h9H,2-8H2,1H3
InChIKeyVREGTAJFRHAFSG-UHFFFAOYSA-N
MW285.33 g/mol
LogP2.51
Rot. Bonds5

About ethyl 1-[2-(trifluoromethylsulfanyl)ethyl]piperidine-3-carboxylate

ethyl 1-[2-(trifluoromethylsulfanyl)ethyl]piperidine-3-carboxylate (PubChem CID 116617414) has the molecular formula C11H18F3NO2S and a molecular weight of 285.33 g/mol. Its IUPAC name is ethyl 1-[2-(trifluoromethylsulfanyl)ethyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-(trifluoromethylsulfanyl)ethyl]piperidine-3-carboxylate
PubChem CID116617414
Molecular FormulaC11H18F3NO2S
Molecular Weight285.33 g/mol
Exact Mass285.10
IUPAC Nameethyl 1-[2-(trifluoromethylsulfanyl)ethyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(CCSC(F)(F)F)C1
InChIInChI=1S/C11H18F3NO2S/c1-2-17-10(16)9-4-3-5-15(8-9)6-7-18-11(12,13)14/h9H,2-8H2,1H3
InChIKeyVREGTAJFRHAFSG-UHFFFAOYSA-N
XLogP2.51
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.33
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-(trifluoromethylsulfanyl)ethyl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[2-(trifluoromethylsulfanyl)ethyl]piperidine-3-carboxylate (CID 116617414) is ethyl 1-[2-(trifluoromethylsulfanyl)ethyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[2-(trifluoromethylsulfanyl)ethyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[2-(trifluoromethylsulfanyl)ethyl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(CCSC(F)(F)F)C1.
What is the InChIKey of ethyl 1-[2-(trifluoromethylsulfanyl)ethyl]piperidine-3-carboxylate?
The InChIKey is VREGTAJFRHAFSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F3NO2S/c1-2-17-10(16)9-4-3-5-15(8-9)6-7-18-11(12,13)14/h9H,2-8H2,1H3.
What are the key properties of ethyl 1-[2-(trifluoromethylsulfanyl)ethyl]piperidine-3-carboxylate?
ethyl 1-[2-(trifluoromethylsulfanyl)ethyl]piperidine-3-carboxylate has a molecular weight of 285.33 g/mol, XLogP of 2.51, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-(trifluoromethylsulfanyl)ethyl]piperidine-3-carboxylate is sourced from PubChem (CID 116617414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).