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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Related Compounds

2-(bromomethyl)-3-methyl-1-[2-(trifluoromethylsulfonyl)phenyl]pyrrolidine
CID 102786172
[1-[2-(difluoromethylsulfonyl)phenyl]-4-methylpiperidin-2-yl]methanamine
CID 103442531
1-[2-(difluoromethylsulfonyl)phenyl]-3-methylpiperidin-4-ol
CID 114680750
1-[2-(difluoromethylsulfonyl)phenyl]-2-methylpiperazine
CID 55104398
(3S)-1-[2-(difluoromethylsulfonyl)phenyl]pyrrolidin-3-ol
CID 113239909
(3R)-1-[2-(difluoromethylsulfonyl)phenyl]pyrrolidin-3-ol
CID 113238022
2-[1-[2-(difluoromethylsulfonyl)phenyl]piperidin-2-yl]ethanol
CID 61146696
2-[2-(aminomethyl)-3-methylpyrrolidin-1-yl]-N-propan-2-ylbenzenesulfonamide
CID 102784168
1-(2-bromoethyl)-4-[2-(difluoromethylsulfonyl)phenyl]piperazine
CID 80676654
1-[2-(difluoromethylsulfonyl)phenyl]-4-methylpyrrolidin-3-amine
CID 103577764
3-[1-[2-(difluoromethylsulfonyl)phenyl]pyrrolidin-2-yl]propan-1-amine
CID 63760645
2-(chloromethyl)-3-methyl-1-(2-propylsulfonylphenyl)pyrrolidine
CID 102785770

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).