3-bromo-1-[2-(trifluoromethylsulfonyl)phenyl]piperidine

C12H13BrF3NO2S — CID 80673575

IUPAC3-bromo-1-[2-(trifluoromethylsulfonyl)phenyl]piperidine
SMILESO=S(=O)(c1ccccc1N1CCCC(Br)C1)C(F)(F)F
InChIInChI=1S/C12H13BrF3NO2S/c13-9-4-3-7-17(8-9)10-5-1-2-6-11(10)20(18,19)12(14,15)16/h1-2,5-6,9H,3-4,7-8H2
InChIKeyKOEAKTYJKJMLBR-UHFFFAOYSA-N
MW372.21 g/mol
LogP3.34
Rot. Bonds2

About 3-bromo-1-[2-(trifluoromethylsulfonyl)phenyl]piperidine

3-bromo-1-[2-(trifluoromethylsulfonyl)phenyl]piperidine (PubChem CID 80673575) has the molecular formula C12H13BrF3NO2S and a molecular weight of 372.21 g/mol. Its IUPAC name is 3-bromo-1-[2-(trifluoromethylsulfonyl)phenyl]piperidine.

Molecular Properties

Compound Name3-bromo-1-[2-(trifluoromethylsulfonyl)phenyl]piperidine
PubChem CID80673575
Molecular FormulaC12H13BrF3NO2S
Molecular Weight372.21 g/mol
Exact Mass370.98
IUPAC Name3-bromo-1-[2-(trifluoromethylsulfonyl)phenyl]piperidine
SMILESO=S(=O)(c1ccccc1N1CCCC(Br)C1)C(F)(F)F
InChIInChI=1S/C12H13BrF3NO2S/c13-9-4-3-7-17(8-9)10-5-1-2-6-11(10)20(18,19)12(14,15)16/h1-2,5-6,9H,3-4,7-8H2
InChIKeyKOEAKTYJKJMLBR-UHFFFAOYSA-N
XLogP3.34
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.21
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(trifluoromethylsulfonyl)phenyl]pyrrolidin-3-ol
CID 55132124
3-methyl-1-[2-(trifluoromethylsulfonyl)phenyl]piperidin-4-ol
CID 114680817
N-propyl-1-[2-(trifluoromethylsulfonyl)phenyl]piperidine-3-carboxamide
CID 49431253
[1-[2-(trifluoromethylsulfonyl)phenyl]piperidin-4-yl]methanol
CID 56796829
1-[1-(2-methylsulfonylphenyl)piperidin-3-yl]ethanone
CID 63845141
4-methyl-1-[2-(trifluoromethylsulfonyl)phenyl]piperidin-4-ol
CID 80703033
2-(2-methylphenyl)-4-[2-(trifluoromethylsulfonyl)phenyl]morpholine
CID 133354177
1-(4-methoxyphenyl)-4-[2-(trifluoromethylsulfonyl)phenyl]-1,4-diazepane
CID 55829603
1-[4-fluoro-2-(trifluoromethylsulfonyl)phenyl]-3-pyrrolidin-1-ylpiperidine
CID 133283522
[(3S)-1-[4-fluoro-2-(trifluoromethylsulfonyl)phenyl]piperidin-3-yl]methanol
CID 95697257
2-[1-(2-methylsulfonylphenyl)piperidin-3-yl]ethanol
CID 62358143
2-(bromomethyl)-3-methyl-1-[2-(trifluoromethylsulfonyl)phenyl]pyrrolidine
CID 102786172

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-[2-(trifluoromethylsulfonyl)phenyl]piperidine?
The IUPAC name of 3-bromo-1-[2-(trifluoromethylsulfonyl)phenyl]piperidine (CID 80673575) is 3-bromo-1-[2-(trifluoromethylsulfonyl)phenyl]piperidine.
What is the SMILES notation for 3-bromo-1-[2-(trifluoromethylsulfonyl)phenyl]piperidine?
The canonical SMILES for 3-bromo-1-[2-(trifluoromethylsulfonyl)phenyl]piperidine is O=S(=O)(c1ccccc1N1CCCC(Br)C1)C(F)(F)F.
What is the InChIKey of 3-bromo-1-[2-(trifluoromethylsulfonyl)phenyl]piperidine?
The InChIKey is KOEAKTYJKJMLBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrF3NO2S/c13-9-4-3-7-17(8-9)10-5-1-2-6-11(10)20(18,19)12(14,15)16/h1-2,5-6,9H,3-4,7-8H2.
What are the key properties of 3-bromo-1-[2-(trifluoromethylsulfonyl)phenyl]piperidine?
3-bromo-1-[2-(trifluoromethylsulfonyl)phenyl]piperidine has a molecular weight of 372.21 g/mol, XLogP of 3.34, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-[2-(trifluoromethylsulfonyl)phenyl]piperidine is sourced from PubChem (CID 80673575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).