4-bromo-1-(difluoromethylsulfonyl)piperidine

C6H10BrF2NO2S — CID 80672925

IUPAC4-bromo-1-(difluoromethylsulfonyl)piperidine
SMILESO=S(=O)(C(F)F)N1CCC(Br)CC1
InChIInChI=1S/C6H10BrF2NO2S/c7-5-1-3-10(4-2-5)13(11,12)6(8)9/h5-6H,1-4H2
InChIKeySDOXZAKQHBHGFX-UHFFFAOYSA-N
MW278.12 g/mol
LogP1.40
Rot. Bonds2

About 4-bromo-1-(difluoromethylsulfonyl)piperidine

4-bromo-1-(difluoromethylsulfonyl)piperidine (PubChem CID 80672925) has the molecular formula C6H10BrF2NO2S and a molecular weight of 278.12 g/mol. Its IUPAC name is 4-bromo-1-(difluoromethylsulfonyl)piperidine.

Molecular Properties

Compound Name4-bromo-1-(difluoromethylsulfonyl)piperidine
PubChem CID80672925
Molecular FormulaC6H10BrF2NO2S
Molecular Weight278.12 g/mol
Exact Mass276.96
IUPAC Name4-bromo-1-(difluoromethylsulfonyl)piperidine
SMILESO=S(=O)(C(F)F)N1CCC(Br)CC1
InChIInChI=1S/C6H10BrF2NO2S/c7-5-1-3-10(4-2-5)13(11,12)6(8)9/h5-6H,1-4H2
InChIKeySDOXZAKQHBHGFX-UHFFFAOYSA-N
XLogP1.40
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.12
LogP ≤ 51.40
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 4-bromo-1-(difluoromethylsulfonyl)piperidine?
The IUPAC name of 4-bromo-1-(difluoromethylsulfonyl)piperidine (CID 80672925) is 4-bromo-1-(difluoromethylsulfonyl)piperidine.
What is the SMILES notation for 4-bromo-1-(difluoromethylsulfonyl)piperidine?
The canonical SMILES for 4-bromo-1-(difluoromethylsulfonyl)piperidine is O=S(=O)(C(F)F)N1CCC(Br)CC1.
What is the InChIKey of 4-bromo-1-(difluoromethylsulfonyl)piperidine?
The InChIKey is SDOXZAKQHBHGFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10BrF2NO2S/c7-5-1-3-10(4-2-5)13(11,12)6(8)9/h5-6H,1-4H2.
What are the key properties of 4-bromo-1-(difluoromethylsulfonyl)piperidine?
4-bromo-1-(difluoromethylsulfonyl)piperidine has a molecular weight of 278.12 g/mol, XLogP of 1.40, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-(difluoromethylsulfonyl)piperidine is sourced from PubChem (CID 80672925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).