2-[(1-methylsulfonylpiperidin-3-yl)methyl]-3-(trifluoromethyl)piperidine

C13H23F3N2O2S — CID 106780482

IUPAC2-[(1-methylsulfonylpiperidin-3-yl)methyl]-3-(trifluoromethyl)piperidine
SMILESCS(=O)(=O)N1CCCC(CC2NCCCC2C(F)(F)F)C1
InChIInChI=1S/C13H23F3N2O2S/c1-21(19,20)18-7-3-4-10(9-18)8-12-11(13(14,15)16)5-2-6-17-12/h10-12,17H,2-9H2,1H3
InChIKeyAMURDJGFYQZWFV-UHFFFAOYSA-N
MW328.40 g/mol
LogP1.98
Rot. Bonds3

About 2-[(1-methylsulfonylpiperidin-3-yl)methyl]-3-(trifluoromethyl)piperidine

2-[(1-methylsulfonylpiperidin-3-yl)methyl]-3-(trifluoromethyl)piperidine (PubChem CID 106780482) has the molecular formula C13H23F3N2O2S and a molecular weight of 328.40 g/mol. Its IUPAC name is 2-[(1-methylsulfonylpiperidin-3-yl)methyl]-3-(trifluoromethyl)piperidine.

Molecular Properties

Compound Name2-[(1-methylsulfonylpiperidin-3-yl)methyl]-3-(trifluoromethyl)piperidine
PubChem CID106780482
Molecular FormulaC13H23F3N2O2S
Molecular Weight328.40 g/mol
Exact Mass328.14
IUPAC Name2-[(1-methylsulfonylpiperidin-3-yl)methyl]-3-(trifluoromethyl)piperidine
SMILESCS(=O)(=O)N1CCCC(CC2NCCCC2C(F)(F)F)C1
InChIInChI=1S/C13H23F3N2O2S/c1-21(19,20)18-7-3-4-10(9-18)8-12-11(13(14,15)16)5-2-6-17-12/h10-12,17H,2-9H2,1H3
InChIKeyAMURDJGFYQZWFV-UHFFFAOYSA-N
XLogP1.98
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.40
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-methylsulfonylpiperidin-3-yl)methyl]-3-(trifluoromethyl)piperidine?
The IUPAC name of 2-[(1-methylsulfonylpiperidin-3-yl)methyl]-3-(trifluoromethyl)piperidine (CID 106780482) is 2-[(1-methylsulfonylpiperidin-3-yl)methyl]-3-(trifluoromethyl)piperidine.
What is the SMILES notation for 2-[(1-methylsulfonylpiperidin-3-yl)methyl]-3-(trifluoromethyl)piperidine?
The canonical SMILES for 2-[(1-methylsulfonylpiperidin-3-yl)methyl]-3-(trifluoromethyl)piperidine is CS(=O)(=O)N1CCCC(CC2NCCCC2C(F)(F)F)C1.
What is the InChIKey of 2-[(1-methylsulfonylpiperidin-3-yl)methyl]-3-(trifluoromethyl)piperidine?
The InChIKey is AMURDJGFYQZWFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23F3N2O2S/c1-21(19,20)18-7-3-4-10(9-18)8-12-11(13(14,15)16)5-2-6-17-12/h10-12,17H,2-9H2,1H3.
What are the key properties of 2-[(1-methylsulfonylpiperidin-3-yl)methyl]-3-(trifluoromethyl)piperidine?
2-[(1-methylsulfonylpiperidin-3-yl)methyl]-3-(trifluoromethyl)piperidine has a molecular weight of 328.40 g/mol, XLogP of 1.98, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-methylsulfonylpiperidin-3-yl)methyl]-3-(trifluoromethyl)piperidine is sourced from PubChem (CID 106780482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).