2-(bromomethyl)-3-methyl-1-(2,4,6-trifluorophenyl)sulfonylpyrrolidine

C12H13BrF3NO2S — CID 102788595

IUPAC2-(bromomethyl)-3-methyl-1-(2,4,6-trifluorophenyl)sulfonylpyrrolidine
SMILESCC1CCN(S(=O)(=O)c2c(F)cc(F)cc2F)C1CBr
InChIInChI=1S/C12H13BrF3NO2S/c1-7-2-3-17(11(7)6-13)20(18,19)12-9(15)4-8(14)5-10(12)16/h4-5,7,11H,2-3,6H2,1H3
InChIKeyJIKURIWVTKGRPN-UHFFFAOYSA-N
MW372.21 g/mol
LogP2.90
Rot. Bonds3

About 2-(bromomethyl)-3-methyl-1-(2,4,6-trifluorophenyl)sulfonylpyrrolidine

2-(bromomethyl)-3-methyl-1-(2,4,6-trifluorophenyl)sulfonylpyrrolidine (PubChem CID 102788595) has the molecular formula C12H13BrF3NO2S and a molecular weight of 372.21 g/mol. Its IUPAC name is 2-(bromomethyl)-3-methyl-1-(2,4,6-trifluorophenyl)sulfonylpyrrolidine.

Molecular Properties

Compound Name2-(bromomethyl)-3-methyl-1-(2,4,6-trifluorophenyl)sulfonylpyrrolidine
PubChem CID102788595
Molecular FormulaC12H13BrF3NO2S
Molecular Weight372.21 g/mol
Exact Mass370.98
IUPAC Name2-(bromomethyl)-3-methyl-1-(2,4,6-trifluorophenyl)sulfonylpyrrolidine
SMILESCC1CCN(S(=O)(=O)c2c(F)cc(F)cc2F)C1CBr
InChIInChI=1S/C12H13BrF3NO2S/c1-7-2-3-17(11(7)6-13)20(18,19)12-9(15)4-8(14)5-10(12)16/h4-5,7,11H,2-3,6H2,1H3
InChIKeyJIKURIWVTKGRPN-UHFFFAOYSA-N
XLogP2.90
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.21
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 2-(bromomethyl)-3-methyl-1-(2,4,6-trifluorophenyl)sulfonylpyrrolidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[1-(2-bromo-4,6-difluorophenyl)sulfonyl-3-methylpyrrolidin-2-yl]methanol
CID 102786095
2-(bromomethyl)-1-(4-fluoro-2-methylphenyl)sulfonyl-3-methylpyrrolidine
CID 102788650
[1-(4-fluoro-2,6-dimethylphenyl)sulfonyl-3-methylpyrrolidin-2-yl]methanol
CID 107327561
2-methyl-1-(2,4,6-trifluorophenyl)sulfonylpiperidin-4-amine
CID 115312594
[1-(2,4-difluorophenyl)sulfonyl-3-methylpyrrolidin-2-yl]methanamine
CID 102783740
2-(bromomethyl)-3-methyl-1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine
CID 102788716
2-(bromomethyl)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-methylpyrrolidine
CID 102788611
[1-(3-amino-4-fluoro-2,6-dimethylphenyl)sulfonyl-3-methylpyrrolidin-2-yl]methanol
CID 107326291
[1-(4-fluoro-2,6-dimethylphenyl)sulfonyl-3-methylpiperidin-2-yl]methanamine
CID 107328297
1-(2-bromo-4,6-difluorophenyl)sulfonyl-2-methylpiperidine
CID 54917710
N-methyl-1-[1-(2,4,6-trifluorophenyl)sulfonylpiperidin-2-yl]methanamine
CID 63249919
[1-(2-bromo-4-fluorophenyl)sulfonyl-3-methylpyrrolidin-2-yl]methanol
CID 102786226

Frequently Asked Questions

What is the IUPAC name of 2-(bromomethyl)-3-methyl-1-(2,4,6-trifluorophenyl)sulfonylpyrrolidine?
The IUPAC name of 2-(bromomethyl)-3-methyl-1-(2,4,6-trifluorophenyl)sulfonylpyrrolidine (CID 102788595) is 2-(bromomethyl)-3-methyl-1-(2,4,6-trifluorophenyl)sulfonylpyrrolidine.
What is the SMILES notation for 2-(bromomethyl)-3-methyl-1-(2,4,6-trifluorophenyl)sulfonylpyrrolidine?
The canonical SMILES for 2-(bromomethyl)-3-methyl-1-(2,4,6-trifluorophenyl)sulfonylpyrrolidine is CC1CCN(S(=O)(=O)c2c(F)cc(F)cc2F)C1CBr.
What is the InChIKey of 2-(bromomethyl)-3-methyl-1-(2,4,6-trifluorophenyl)sulfonylpyrrolidine?
The InChIKey is JIKURIWVTKGRPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrF3NO2S/c1-7-2-3-17(11(7)6-13)20(18,19)12-9(15)4-8(14)5-10(12)16/h4-5,7,11H,2-3,6H2,1H3.
What are the key properties of 2-(bromomethyl)-3-methyl-1-(2,4,6-trifluorophenyl)sulfonylpyrrolidine?
2-(bromomethyl)-3-methyl-1-(2,4,6-trifluorophenyl)sulfonylpyrrolidine has a molecular weight of 372.21 g/mol, XLogP of 2.90, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)-3-methyl-1-(2,4,6-trifluorophenyl)sulfonylpyrrolidine is sourced from PubChem (CID 102788595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).