2-(bromomethyl)-1-[2-(difluoromethylsulfonyl)phenyl]-3-methylpyrrolidine

C13H16BrF2NO2S — CID 102786244

IUPAC2-(bromomethyl)-1-[2-(difluoromethylsulfonyl)phenyl]-3-methylpyrrolidine
SMILESCC1CCN(c2ccccc2S(=O)(=O)C(F)F)C1CBr
InChIInChI=1S/C13H16BrF2NO2S/c1-9-6-7-17(11(9)8-14)10-4-2-3-5-12(10)20(18,19)13(15)16/h2-5,9,11,13H,6-8H2,1H3
InChIKeyZXOXRSNVJVAFEP-UHFFFAOYSA-N
MW368.24 g/mol
LogP3.29
Rot. Bonds4

About 2-(bromomethyl)-1-[2-(difluoromethylsulfonyl)phenyl]-3-methylpyrrolidine

2-(bromomethyl)-1-[2-(difluoromethylsulfonyl)phenyl]-3-methylpyrrolidine (PubChem CID 102786244) has the molecular formula C13H16BrF2NO2S and a molecular weight of 368.24 g/mol. Its IUPAC name is 2-(bromomethyl)-1-[2-(difluoromethylsulfonyl)phenyl]-3-methylpyrrolidine.

Molecular Properties

Compound Name2-(bromomethyl)-1-[2-(difluoromethylsulfonyl)phenyl]-3-methylpyrrolidine
PubChem CID102786244
Molecular FormulaC13H16BrF2NO2S
Molecular Weight368.24 g/mol
Exact Mass367.01
IUPAC Name2-(bromomethyl)-1-[2-(difluoromethylsulfonyl)phenyl]-3-methylpyrrolidine
SMILESCC1CCN(c2ccccc2S(=O)(=O)C(F)F)C1CBr
InChIInChI=1S/C13H16BrF2NO2S/c1-9-6-7-17(11(9)8-14)10-4-2-3-5-12(10)20(18,19)13(15)16/h2-5,9,11,13H,6-8H2,1H3
InChIKeyZXOXRSNVJVAFEP-UHFFFAOYSA-N
XLogP3.29
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.24
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-[2-(difluoromethylsulfonyl)phenyl]-3-methylpyrrolidine?
The IUPAC name of 2-(bromomethyl)-1-[2-(difluoromethylsulfonyl)phenyl]-3-methylpyrrolidine (CID 102786244) is 2-(bromomethyl)-1-[2-(difluoromethylsulfonyl)phenyl]-3-methylpyrrolidine.
What is the SMILES notation for 2-(bromomethyl)-1-[2-(difluoromethylsulfonyl)phenyl]-3-methylpyrrolidine?
The canonical SMILES for 2-(bromomethyl)-1-[2-(difluoromethylsulfonyl)phenyl]-3-methylpyrrolidine is CC1CCN(c2ccccc2S(=O)(=O)C(F)F)C1CBr.
What is the InChIKey of 2-(bromomethyl)-1-[2-(difluoromethylsulfonyl)phenyl]-3-methylpyrrolidine?
The InChIKey is ZXOXRSNVJVAFEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrF2NO2S/c1-9-6-7-17(11(9)8-14)10-4-2-3-5-12(10)20(18,19)13(15)16/h2-5,9,11,13H,6-8H2,1H3.
What are the key properties of 2-(bromomethyl)-1-[2-(difluoromethylsulfonyl)phenyl]-3-methylpyrrolidine?
2-(bromomethyl)-1-[2-(difluoromethylsulfonyl)phenyl]-3-methylpyrrolidine has a molecular weight of 368.24 g/mol, XLogP of 3.29, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)-1-[2-(difluoromethylsulfonyl)phenyl]-3-methylpyrrolidine is sourced from PubChem (CID 102786244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).