2-(2-bromoethyl)-1-(difluoromethylsulfonyl)piperidine

C8H14BrF2NO2S — CID 80671805

IUPAC2-(2-bromoethyl)-1-(difluoromethylsulfonyl)piperidine
SMILESO=S(=O)(C(F)F)N1CCCCC1CCBr
InChIInChI=1S/C8H14BrF2NO2S/c9-5-4-7-3-1-2-6-12(7)15(13,14)8(10)11/h7-8H,1-6H2
InChIKeyBYWHQACZHSLISG-UHFFFAOYSA-N
MW306.17 g/mol
LogP2.18
Rot. Bonds4

About 2-(2-bromoethyl)-1-(difluoromethylsulfonyl)piperidine

2-(2-bromoethyl)-1-(difluoromethylsulfonyl)piperidine (PubChem CID 80671805) has the molecular formula C8H14BrF2NO2S and a molecular weight of 306.17 g/mol. Its IUPAC name is 2-(2-bromoethyl)-1-(difluoromethylsulfonyl)piperidine.

Molecular Properties

Compound Name2-(2-bromoethyl)-1-(difluoromethylsulfonyl)piperidine
PubChem CID80671805
Molecular FormulaC8H14BrF2NO2S
Molecular Weight306.17 g/mol
Exact Mass304.99
IUPAC Name2-(2-bromoethyl)-1-(difluoromethylsulfonyl)piperidine
SMILESO=S(=O)(C(F)F)N1CCCCC1CCBr
InChIInChI=1S/C8H14BrF2NO2S/c9-5-4-7-3-1-2-6-12(7)15(13,14)8(10)11/h7-8H,1-6H2
InChIKeyBYWHQACZHSLISG-UHFFFAOYSA-N
XLogP2.18
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.17
LogP ≤ 52.18
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 2-(2-bromoethyl)-1-(difluoromethylsulfonyl)piperidine?
The IUPAC name of 2-(2-bromoethyl)-1-(difluoromethylsulfonyl)piperidine (CID 80671805) is 2-(2-bromoethyl)-1-(difluoromethylsulfonyl)piperidine.
What is the SMILES notation for 2-(2-bromoethyl)-1-(difluoromethylsulfonyl)piperidine?
The canonical SMILES for 2-(2-bromoethyl)-1-(difluoromethylsulfonyl)piperidine is O=S(=O)(C(F)F)N1CCCCC1CCBr.
What is the InChIKey of 2-(2-bromoethyl)-1-(difluoromethylsulfonyl)piperidine?
The InChIKey is BYWHQACZHSLISG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14BrF2NO2S/c9-5-4-7-3-1-2-6-12(7)15(13,14)8(10)11/h7-8H,1-6H2.
What are the key properties of 2-(2-bromoethyl)-1-(difluoromethylsulfonyl)piperidine?
2-(2-bromoethyl)-1-(difluoromethylsulfonyl)piperidine has a molecular weight of 306.17 g/mol, XLogP of 2.18, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromoethyl)-1-(difluoromethylsulfonyl)piperidine is sourced from PubChem (CID 80671805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).