3-bromo-1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine

C11H11BrF3NO2S — CID 80667317

IUPAC3-bromo-1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine
SMILESO=S(=O)(c1ccccc1C(F)(F)F)N1CCC(Br)C1
InChIInChI=1S/C11H11BrF3NO2S/c12-8-5-6-16(7-8)19(17,18)10-4-2-1-3-9(10)11(13,14)15/h1-4,8H,5-7H2
InChIKeyZNUIXDXFZYOYKN-UHFFFAOYSA-N
MW358.18 g/mol
LogP2.86
Rot. Bonds2

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

3-bromo-1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine (PubChem CID 80667317) has the molecular formula C11H11BrF3NO2S and a molecular weight of 358.18 g/mol. Its IUPAC name is 3-bromo-1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine.

Molecular Properties

Compound Name3-bromo-1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine
PubChem CID80667317
Molecular FormulaC11H11BrF3NO2S
Molecular Weight358.18 g/mol
Exact Mass356.96
IUPAC Name3-bromo-1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine
SMILESO=S(=O)(c1ccccc1C(F)(F)F)N1CCC(Br)C1
InChIInChI=1S/C11H11BrF3NO2S/c12-8-5-6-16(7-8)19(17,18)10-4-2-1-3-9(10)11(13,14)15/h1-4,8H,5-7H2
InChIKeyZNUIXDXFZYOYKN-UHFFFAOYSA-N
XLogP2.86
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.18
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-3-ol
CID 103896734
1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-4-ol
CID 43394304
(3S,4S)-3-hydroxy-1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylic acid
CID 135116728
(3R,4S)-1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-3,4-diol
CID 79410488
[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]methanamine
CID 43605303
1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylic acid
CID 2487327
[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]methanol
CID 60956912
N-methyl-1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-4-amine;hydrochloride
CID 119980070
N-[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]methanesulfonamide
CID 24678902
(1R)-1-[(3S)-1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-3-yl]ethanamine
CID 124553883
1-methyl-4-[2-(trifluoromethyl)phenyl]sulfonylpiperazine-2-carboxylic acid
CID 166530320
(3S,4R)-4-phenyl-1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-amine
CID 120767028

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine?
The IUPAC name of 3-bromo-1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine (CID 80667317) is 3-bromo-1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine.
What is the SMILES notation for 3-bromo-1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine?
The canonical SMILES for 3-bromo-1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine is O=S(=O)(c1ccccc1C(F)(F)F)N1CCC(Br)C1.
What is the InChIKey of 3-bromo-1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine?
The InChIKey is ZNUIXDXFZYOYKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrF3NO2S/c12-8-5-6-16(7-8)19(17,18)10-4-2-1-3-9(10)11(13,14)15/h1-4,8H,5-7H2.
What are the key properties of 3-bromo-1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine?
3-bromo-1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine has a molecular weight of 358.18 g/mol, XLogP of 2.86, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine is sourced from PubChem (CID 80667317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).