2-(bromomethyl)-1-(4,4,4-trifluorobutylsulfonyl)piperidine

C10H17BrF3NO2S — CID 83058400

IUPAC2-(bromomethyl)-1-(4,4,4-trifluorobutylsulfonyl)piperidine
SMILESO=S(=O)(CCCC(F)(F)F)N1CCCCC1CBr
InChIInChI=1S/C10H17BrF3NO2S/c11-8-9-4-1-2-6-15(9)18(16,17)7-3-5-10(12,13)14/h9H,1-8H2
InChIKeySESGSILPFUIUEK-UHFFFAOYSA-N
MW352.22 g/mol
LogP2.91
Rot. Bonds5

About 2-(bromomethyl)-1-(4,4,4-trifluorobutylsulfonyl)piperidine

2-(bromomethyl)-1-(4,4,4-trifluorobutylsulfonyl)piperidine (PubChem CID 83058400) has the molecular formula C10H17BrF3NO2S and a molecular weight of 352.22 g/mol. Its IUPAC name is 2-(bromomethyl)-1-(4,4,4-trifluorobutylsulfonyl)piperidine.

Molecular Properties

Compound Name2-(bromomethyl)-1-(4,4,4-trifluorobutylsulfonyl)piperidine
PubChem CID83058400
Molecular FormulaC10H17BrF3NO2S
Molecular Weight352.22 g/mol
Exact Mass351.01
IUPAC Name2-(bromomethyl)-1-(4,4,4-trifluorobutylsulfonyl)piperidine
SMILESO=S(=O)(CCCC(F)(F)F)N1CCCCC1CBr
InChIInChI=1S/C10H17BrF3NO2S/c11-8-9-4-1-2-6-15(9)18(16,17)7-3-5-10(12,13)14/h9H,1-8H2
InChIKeySESGSILPFUIUEK-UHFFFAOYSA-N
XLogP2.91
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.22
LogP ≤ 52.91
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-(bromomethyl)-1-(4,4,4-trifluorobutylsulfonyl)piperidine?
The IUPAC name of 2-(bromomethyl)-1-(4,4,4-trifluorobutylsulfonyl)piperidine (CID 83058400) is 2-(bromomethyl)-1-(4,4,4-trifluorobutylsulfonyl)piperidine.
What is the SMILES notation for 2-(bromomethyl)-1-(4,4,4-trifluorobutylsulfonyl)piperidine?
The canonical SMILES for 2-(bromomethyl)-1-(4,4,4-trifluorobutylsulfonyl)piperidine is O=S(=O)(CCCC(F)(F)F)N1CCCCC1CBr.
What is the InChIKey of 2-(bromomethyl)-1-(4,4,4-trifluorobutylsulfonyl)piperidine?
The InChIKey is SESGSILPFUIUEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17BrF3NO2S/c11-8-9-4-1-2-6-15(9)18(16,17)7-3-5-10(12,13)14/h9H,1-8H2.
What are the key properties of 2-(bromomethyl)-1-(4,4,4-trifluorobutylsulfonyl)piperidine?
2-(bromomethyl)-1-(4,4,4-trifluorobutylsulfonyl)piperidine has a molecular weight of 352.22 g/mol, XLogP of 2.91, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)-1-(4,4,4-trifluorobutylsulfonyl)piperidine is sourced from PubChem (CID 83058400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).