2-(bromomethyl)-1-(difluoromethylsulfonyl)pyrrolidine

C6H10BrF2NO2S — CID 80666763

IUPAC2-(bromomethyl)-1-(difluoromethylsulfonyl)pyrrolidine
SMILESO=S(=O)(C(F)F)N1CCCC1CBr
InChIInChI=1S/C6H10BrF2NO2S/c7-4-5-2-1-3-10(5)13(11,12)6(8)9/h5-6H,1-4H2
InChIKeyGFARXGDCIILBKF-UHFFFAOYSA-N
MW278.12 g/mol
LogP1.40
Rot. Bonds3

About 2-(bromomethyl)-1-(difluoromethylsulfonyl)pyrrolidine

2-(bromomethyl)-1-(difluoromethylsulfonyl)pyrrolidine (PubChem CID 80666763) has the molecular formula C6H10BrF2NO2S and a molecular weight of 278.12 g/mol. Its IUPAC name is 2-(bromomethyl)-1-(difluoromethylsulfonyl)pyrrolidine.

Molecular Properties

Compound Name2-(bromomethyl)-1-(difluoromethylsulfonyl)pyrrolidine
PubChem CID80666763
Molecular FormulaC6H10BrF2NO2S
Molecular Weight278.12 g/mol
Exact Mass276.96
IUPAC Name2-(bromomethyl)-1-(difluoromethylsulfonyl)pyrrolidine
SMILESO=S(=O)(C(F)F)N1CCCC1CBr
InChIInChI=1S/C6H10BrF2NO2S/c7-4-5-2-1-3-10(5)13(11,12)6(8)9/h5-6H,1-4H2
InChIKeyGFARXGDCIILBKF-UHFFFAOYSA-N
XLogP1.40
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
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 2-(bromomethyl)-1-(difluoromethylsulfonyl)pyrrolidine?
The IUPAC name of 2-(bromomethyl)-1-(difluoromethylsulfonyl)pyrrolidine (CID 80666763) is 2-(bromomethyl)-1-(difluoromethylsulfonyl)pyrrolidine.
What is the SMILES notation for 2-(bromomethyl)-1-(difluoromethylsulfonyl)pyrrolidine?
The canonical SMILES for 2-(bromomethyl)-1-(difluoromethylsulfonyl)pyrrolidine is O=S(=O)(C(F)F)N1CCCC1CBr.
What is the InChIKey of 2-(bromomethyl)-1-(difluoromethylsulfonyl)pyrrolidine?
The InChIKey is GFARXGDCIILBKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10BrF2NO2S/c7-4-5-2-1-3-10(5)13(11,12)6(8)9/h5-6H,1-4H2.
What are the key properties of 2-(bromomethyl)-1-(difluoromethylsulfonyl)pyrrolidine?
2-(bromomethyl)-1-(difluoromethylsulfonyl)pyrrolidine has a molecular weight of 278.12 g/mol, XLogP of 1.40, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)-1-(difluoromethylsulfonyl)pyrrolidine is sourced from PubChem (CID 80666763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).