3-(bromomethyl)-1-(difluoromethylsulfonyl)piperidine

C7H12BrF2NO2S — CID 80676270

IUPAC3-(bromomethyl)-1-(difluoromethylsulfonyl)piperidine
SMILESO=S(=O)(C(F)F)N1CCCC(CBr)C1
InChIInChI=1S/C7H12BrF2NO2S/c8-4-6-2-1-3-11(5-6)14(12,13)7(9)10/h6-7H,1-5H2
InChIKeySGVJWUNKAMHGNY-UHFFFAOYSA-N
MW292.15 g/mol
LogP1.65
Rot. Bonds3

About 3-(bromomethyl)-1-(difluoromethylsulfonyl)piperidine

3-(bromomethyl)-1-(difluoromethylsulfonyl)piperidine (PubChem CID 80676270) has the molecular formula C7H12BrF2NO2S and a molecular weight of 292.15 g/mol. Its IUPAC name is 3-(bromomethyl)-1-(difluoromethylsulfonyl)piperidine.

Molecular Properties

Compound Name3-(bromomethyl)-1-(difluoromethylsulfonyl)piperidine
PubChem CID80676270
Molecular FormulaC7H12BrF2NO2S
Molecular Weight292.15 g/mol
Exact Mass290.97
IUPAC Name3-(bromomethyl)-1-(difluoromethylsulfonyl)piperidine
SMILESO=S(=O)(C(F)F)N1CCCC(CBr)C1
InChIInChI=1S/C7H12BrF2NO2S/c8-4-6-2-1-3-11(5-6)14(12,13)7(9)10/h6-7H,1-5H2
InChIKeySGVJWUNKAMHGNY-UHFFFAOYSA-N
XLogP1.65
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.15
LogP ≤ 51.65
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-(bromomethyl)-1-(difluoromethylsulfonyl)piperidine?
The IUPAC name of 3-(bromomethyl)-1-(difluoromethylsulfonyl)piperidine (CID 80676270) is 3-(bromomethyl)-1-(difluoromethylsulfonyl)piperidine.
What is the SMILES notation for 3-(bromomethyl)-1-(difluoromethylsulfonyl)piperidine?
The canonical SMILES for 3-(bromomethyl)-1-(difluoromethylsulfonyl)piperidine is O=S(=O)(C(F)F)N1CCCC(CBr)C1.
What is the InChIKey of 3-(bromomethyl)-1-(difluoromethylsulfonyl)piperidine?
The InChIKey is SGVJWUNKAMHGNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12BrF2NO2S/c8-4-6-2-1-3-11(5-6)14(12,13)7(9)10/h6-7H,1-5H2.
What are the key properties of 3-(bromomethyl)-1-(difluoromethylsulfonyl)piperidine?
3-(bromomethyl)-1-(difluoromethylsulfonyl)piperidine has a molecular weight of 292.15 g/mol, XLogP of 1.65, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-1-(difluoromethylsulfonyl)piperidine is sourced from PubChem (CID 80676270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).