3-(2-chloroethyl)-1-(4,4,4-trifluorobutylsulfonyl)piperidine

C11H19ClF3NO2S — CID 83058112

IUPAC3-(2-chloroethyl)-1-(4,4,4-trifluorobutylsulfonyl)piperidine
SMILESO=S(=O)(CCCC(F)(F)F)N1CCCC(CCCl)C1
InChIInChI=1S/C11H19ClF3NO2S/c12-6-4-10-3-1-7-16(9-10)19(17,18)8-2-5-11(13,14)15/h10H,1-9H2
InChIKeyIZOBEIWKAPVWMW-UHFFFAOYSA-N
MW321.79 g/mol
LogP3.00
Rot. Bonds6

About 3-(2-chloroethyl)-1-(4,4,4-trifluorobutylsulfonyl)piperidine

3-(2-chloroethyl)-1-(4,4,4-trifluorobutylsulfonyl)piperidine (PubChem CID 83058112) has the molecular formula C11H19ClF3NO2S and a molecular weight of 321.79 g/mol. Its IUPAC name is 3-(2-chloroethyl)-1-(4,4,4-trifluorobutylsulfonyl)piperidine.

Molecular Properties

Compound Name3-(2-chloroethyl)-1-(4,4,4-trifluorobutylsulfonyl)piperidine
PubChem CID83058112
Molecular FormulaC11H19ClF3NO2S
Molecular Weight321.79 g/mol
Exact Mass321.08
IUPAC Name3-(2-chloroethyl)-1-(4,4,4-trifluorobutylsulfonyl)piperidine
SMILESO=S(=O)(CCCC(F)(F)F)N1CCCC(CCCl)C1
InChIInChI=1S/C11H19ClF3NO2S/c12-6-4-10-3-1-7-16(9-10)19(17,18)8-2-5-11(13,14)15/h10H,1-9H2
InChIKeyIZOBEIWKAPVWMW-UHFFFAOYSA-N
XLogP3.00
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.79
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-chloroethyl)-1-(4,4,4-trifluorobutylsulfonyl)piperidine?
The IUPAC name of 3-(2-chloroethyl)-1-(4,4,4-trifluorobutylsulfonyl)piperidine (CID 83058112) is 3-(2-chloroethyl)-1-(4,4,4-trifluorobutylsulfonyl)piperidine.
What is the SMILES notation for 3-(2-chloroethyl)-1-(4,4,4-trifluorobutylsulfonyl)piperidine?
The canonical SMILES for 3-(2-chloroethyl)-1-(4,4,4-trifluorobutylsulfonyl)piperidine is O=S(=O)(CCCC(F)(F)F)N1CCCC(CCCl)C1.
What is the InChIKey of 3-(2-chloroethyl)-1-(4,4,4-trifluorobutylsulfonyl)piperidine?
The InChIKey is IZOBEIWKAPVWMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19ClF3NO2S/c12-6-4-10-3-1-7-16(9-10)19(17,18)8-2-5-11(13,14)15/h10H,1-9H2.
What are the key properties of 3-(2-chloroethyl)-1-(4,4,4-trifluorobutylsulfonyl)piperidine?
3-(2-chloroethyl)-1-(4,4,4-trifluorobutylsulfonyl)piperidine has a molecular weight of 321.79 g/mol, XLogP of 3.00, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloroethyl)-1-(4,4,4-trifluorobutylsulfonyl)piperidine is sourced from PubChem (CID 83058112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).