1-(4-methylsulfanylpyrrolidin-3-yl)-3-(trifluoromethyl)piperidine

C11H19F3N2S — CID 82760328

IUPAC1-(4-methylsulfanylpyrrolidin-3-yl)-3-(trifluoromethyl)piperidine
SMILESCSC1CNCC1N1CCCC(C(F)(F)F)C1
InChIInChI=1S/C11H19F3N2S/c1-17-10-6-15-5-9(10)16-4-2-3-8(7-16)11(12,13)14/h8-10,15H,2-7H2,1H3
InChIKeyXKUBCAPTUJTOPD-UHFFFAOYSA-N
MW268.35 g/mol
LogP1.96
Rot. Bonds2

About 1-(4-methylsulfanylpyrrolidin-3-yl)-3-(trifluoromethyl)piperidine

1-(4-methylsulfanylpyrrolidin-3-yl)-3-(trifluoromethyl)piperidine (PubChem CID 82760328) has the molecular formula C11H19F3N2S and a molecular weight of 268.35 g/mol. Its IUPAC name is 1-(4-methylsulfanylpyrrolidin-3-yl)-3-(trifluoromethyl)piperidine.

Molecular Properties

Compound Name1-(4-methylsulfanylpyrrolidin-3-yl)-3-(trifluoromethyl)piperidine
PubChem CID82760328
Molecular FormulaC11H19F3N2S
Molecular Weight268.35 g/mol
Exact Mass268.12
IUPAC Name1-(4-methylsulfanylpyrrolidin-3-yl)-3-(trifluoromethyl)piperidine
SMILESCSC1CNCC1N1CCCC(C(F)(F)F)C1
InChIInChI=1S/C11H19F3N2S/c1-17-10-6-15-5-9(10)16-4-2-3-8(7-16)11(12,13)14/h8-10,15H,2-7H2,1H3
InChIKeyXKUBCAPTUJTOPD-UHFFFAOYSA-N
XLogP1.96
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.35
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylsulfanylpyrrolidin-3-yl)-3-(trifluoromethyl)piperidine?
The IUPAC name of 1-(4-methylsulfanylpyrrolidin-3-yl)-3-(trifluoromethyl)piperidine (CID 82760328) is 1-(4-methylsulfanylpyrrolidin-3-yl)-3-(trifluoromethyl)piperidine.
What is the SMILES notation for 1-(4-methylsulfanylpyrrolidin-3-yl)-3-(trifluoromethyl)piperidine?
The canonical SMILES for 1-(4-methylsulfanylpyrrolidin-3-yl)-3-(trifluoromethyl)piperidine is CSC1CNCC1N1CCCC(C(F)(F)F)C1.
What is the InChIKey of 1-(4-methylsulfanylpyrrolidin-3-yl)-3-(trifluoromethyl)piperidine?
The InChIKey is XKUBCAPTUJTOPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19F3N2S/c1-17-10-6-15-5-9(10)16-4-2-3-8(7-16)11(12,13)14/h8-10,15H,2-7H2,1H3.
What are the key properties of 1-(4-methylsulfanylpyrrolidin-3-yl)-3-(trifluoromethyl)piperidine?
1-(4-methylsulfanylpyrrolidin-3-yl)-3-(trifluoromethyl)piperidine has a molecular weight of 268.35 g/mol, XLogP of 1.96, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylsulfanylpyrrolidin-3-yl)-3-(trifluoromethyl)piperidine is sourced from PubChem (CID 82760328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).