1-(chloromethylsulfonyl)-3-(trifluoromethyl)piperidine

C7H11ClF3NO2S — CID 63665554

IUPAC1-(chloromethylsulfonyl)-3-(trifluoromethyl)piperidine
SMILESO=S(=O)(CCl)N1CCCC(C(F)(F)F)C1
InChIInChI=1S/C7H11ClF3NO2S/c8-5-15(13,14)12-3-1-2-6(4-12)7(9,10)11/h6H,1-5H2
InChIKeyFGSUIUKFVNWSJX-UHFFFAOYSA-N
MW265.68 g/mol
LogP1.79
Rot. Bonds2

About 1-(chloromethylsulfonyl)-3-(trifluoromethyl)piperidine

1-(chloromethylsulfonyl)-3-(trifluoromethyl)piperidine (PubChem CID 63665554) has the molecular formula C7H11ClF3NO2S and a molecular weight of 265.68 g/mol. Its IUPAC name is 1-(chloromethylsulfonyl)-3-(trifluoromethyl)piperidine.

Molecular Properties

Compound Name1-(chloromethylsulfonyl)-3-(trifluoromethyl)piperidine
PubChem CID63665554
Molecular FormulaC7H11ClF3NO2S
Molecular Weight265.68 g/mol
Exact Mass265.02
IUPAC Name1-(chloromethylsulfonyl)-3-(trifluoromethyl)piperidine
SMILESO=S(=O)(CCl)N1CCCC(C(F)(F)F)C1
InChIInChI=1S/C7H11ClF3NO2S/c8-5-15(13,14)12-3-1-2-6(4-12)7(9,10)11/h6H,1-5H2
InChIKeyFGSUIUKFVNWSJX-UHFFFAOYSA-N
XLogP1.79
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.68
LogP ≤ 51.79
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 1-(chloromethylsulfonyl)-3-(trifluoromethyl)piperidine?
The IUPAC name of 1-(chloromethylsulfonyl)-3-(trifluoromethyl)piperidine (CID 63665554) is 1-(chloromethylsulfonyl)-3-(trifluoromethyl)piperidine.
What is the SMILES notation for 1-(chloromethylsulfonyl)-3-(trifluoromethyl)piperidine?
The canonical SMILES for 1-(chloromethylsulfonyl)-3-(trifluoromethyl)piperidine is O=S(=O)(CCl)N1CCCC(C(F)(F)F)C1.
What is the InChIKey of 1-(chloromethylsulfonyl)-3-(trifluoromethyl)piperidine?
The InChIKey is FGSUIUKFVNWSJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11ClF3NO2S/c8-5-15(13,14)12-3-1-2-6(4-12)7(9,10)11/h6H,1-5H2.
What are the key properties of 1-(chloromethylsulfonyl)-3-(trifluoromethyl)piperidine?
1-(chloromethylsulfonyl)-3-(trifluoromethyl)piperidine has a molecular weight of 265.68 g/mol, XLogP of 1.79, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(chloromethylsulfonyl)-3-(trifluoromethyl)piperidine is sourced from PubChem (CID 63665554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).