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'}

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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).