2-(bromomethyl)-3-methyl-1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine

C13H15BrF3NO2S — CID 102788716

IUPAC2-(bromomethyl)-3-methyl-1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine
SMILESCC1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)C1CBr
InChIInChI=1S/C13H15BrF3NO2S/c1-9-6-7-18(11(9)8-14)21(19,20)12-5-3-2-4-10(12)13(15,16)17/h2-5,9,11H,6-8H2,1H3
InChIKeyYMOXJYYAQTZNTL-UHFFFAOYSA-N
MW386.23 g/mol
LogP3.50
Rot. Bonds3

About 2-(bromomethyl)-3-methyl-1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine

2-(bromomethyl)-3-methyl-1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine (PubChem CID 102788716) has the molecular formula C13H15BrF3NO2S and a molecular weight of 386.23 g/mol. Its IUPAC name is 2-(bromomethyl)-3-methyl-1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine.

Molecular Properties

Compound Name2-(bromomethyl)-3-methyl-1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine
PubChem CID102788716
Molecular FormulaC13H15BrF3NO2S
Molecular Weight386.23 g/mol
Exact Mass385.00
IUPAC Name2-(bromomethyl)-3-methyl-1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine
SMILESCC1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)C1CBr
InChIInChI=1S/C13H15BrF3NO2S/c1-9-6-7-18(11(9)8-14)21(19,20)12-5-3-2-4-10(12)13(15,16)17/h2-5,9,11H,6-8H2,1H3
InChIKeyYMOXJYYAQTZNTL-UHFFFAOYSA-N
XLogP3.50
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.23
LogP ≤ 53.50
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-(trifluoromethyl)phenyl]sulfonylpyrrolidine?
The IUPAC name of 2-(bromomethyl)-3-methyl-1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine (CID 102788716) is 2-(bromomethyl)-3-methyl-1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine.
What is the SMILES notation for 2-(bromomethyl)-3-methyl-1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine?
The canonical SMILES for 2-(bromomethyl)-3-methyl-1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine is CC1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)C1CBr.
What is the InChIKey of 2-(bromomethyl)-3-methyl-1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine?
The InChIKey is YMOXJYYAQTZNTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrF3NO2S/c1-9-6-7-18(11(9)8-14)21(19,20)12-5-3-2-4-10(12)13(15,16)17/h2-5,9,11H,6-8H2,1H3.
What are the key properties of 2-(bromomethyl)-3-methyl-1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine?
2-(bromomethyl)-3-methyl-1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine has a molecular weight of 386.23 g/mol, XLogP of 3.50, 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-(trifluoromethyl)phenyl]sulfonylpyrrolidine is sourced from PubChem (CID 102788716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).