3-bromo-1-(2,4,6-trifluorophenyl)sulfonylpyrrolidine

C10H9BrF3NO2S — CID 80668908

IUPAC3-bromo-1-(2,4,6-trifluorophenyl)sulfonylpyrrolidine
SMILESO=S(=O)(c1c(F)cc(F)cc1F)N1CCC(Br)C1
InChIInChI=1S/C10H9BrF3NO2S/c11-6-1-2-15(5-6)18(16,17)10-8(13)3-7(12)4-9(10)14/h3-4,6H,1-2,5H2
InChIKeyDZYABZQNRGFSOH-UHFFFAOYSA-N
MW344.15 g/mol
LogP2.26
Rot. Bonds2

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

3-bromo-1-(2,4,6-trifluorophenyl)sulfonylpyrrolidine (PubChem CID 80668908) has the molecular formula C10H9BrF3NO2S and a molecular weight of 344.15 g/mol. Its IUPAC name is 3-bromo-1-(2,4,6-trifluorophenyl)sulfonylpyrrolidine.

Molecular Properties

Compound Name3-bromo-1-(2,4,6-trifluorophenyl)sulfonylpyrrolidine
PubChem CID80668908
Molecular FormulaC10H9BrF3NO2S
Molecular Weight344.15 g/mol
Exact Mass342.95
IUPAC Name3-bromo-1-(2,4,6-trifluorophenyl)sulfonylpyrrolidine
SMILESO=S(=O)(c1c(F)cc(F)cc1F)N1CCC(Br)C1
InChIInChI=1S/C10H9BrF3NO2S/c11-6-1-2-15(5-6)18(16,17)10-8(13)3-7(12)4-9(10)14/h3-4,6H,1-2,5H2
InChIKeyDZYABZQNRGFSOH-UHFFFAOYSA-N
XLogP2.26
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.15
LogP ≤ 52.26
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

1-(2,4,6-trifluorophenyl)sulfonylpyrrolidin-3-amine
CID 55029986
(3R)-1-(2,4,6-trifluorophenyl)sulfonylpyrrolidin-3-amine;hydrochloride
CID 119962604
3-bromo-1-(4-fluorophenyl)sulfonylpyrrolidine
CID 80666772
methyl 1-(2,4,6-trifluorophenyl)sulfonylpyrrolidine-3-carboxylate
CID 78968691
[1-(2-bromo-4,6-difluorophenyl)sulfonylpyrrolidin-3-yl]methanamine
CID 62063051
1-(2-bromo-4,6-difluorophenyl)sulfonyl-N-methylpyrrolidin-3-amine
CID 115300442
1-(2-bromo-4,6-difluorophenyl)sulfonylpiperidin-3-amine
CID 43605515
(1R)-1-[(3S)-1-(2,4,6-trifluorophenyl)sulfonylpiperidin-3-yl]ethanamine
CID 129379188
3-[1-(2,4,6-trifluorophenyl)sulfonylpiperidin-4-yl]oxypropan-1-amine
CID 119992630
(4aS,7aS)-6-(2,4,6-trifluorophenyl)sulfonyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102681109
2-[1-(2,4,6-trifluorophenyl)sulfonylazetidin-3-yl]propanoic acid
CID 116681738
1-(2,6-difluorophenyl)sulfonylpyrrolidin-3-ol
CID 62917651

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-(2,4,6-trifluorophenyl)sulfonylpyrrolidine?
The IUPAC name of 3-bromo-1-(2,4,6-trifluorophenyl)sulfonylpyrrolidine (CID 80668908) is 3-bromo-1-(2,4,6-trifluorophenyl)sulfonylpyrrolidine.
What is the SMILES notation for 3-bromo-1-(2,4,6-trifluorophenyl)sulfonylpyrrolidine?
The canonical SMILES for 3-bromo-1-(2,4,6-trifluorophenyl)sulfonylpyrrolidine is O=S(=O)(c1c(F)cc(F)cc1F)N1CCC(Br)C1.
What is the InChIKey of 3-bromo-1-(2,4,6-trifluorophenyl)sulfonylpyrrolidine?
The InChIKey is DZYABZQNRGFSOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrF3NO2S/c11-6-1-2-15(5-6)18(16,17)10-8(13)3-7(12)4-9(10)14/h3-4,6H,1-2,5H2.
What are the key properties of 3-bromo-1-(2,4,6-trifluorophenyl)sulfonylpyrrolidine?
3-bromo-1-(2,4,6-trifluorophenyl)sulfonylpyrrolidine has a molecular weight of 344.15 g/mol, XLogP of 2.26, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-(2,4,6-trifluorophenyl)sulfonylpyrrolidine is sourced from PubChem (CID 80668908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).