1-[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylpiperidine

C12H13BrF3NO3S — CID 3447935

IUPAC1-[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylpiperidine
SMILESO=S(=O)(c1ccc(Br)cc1OC(F)(F)F)N1CCCCC1
InChIInChI=1S/C12H13BrF3NO3S/c13-9-4-5-11(10(8-9)20-12(14,15)16)21(18,19)17-6-2-1-3-7-17/h4-5,8H,1-3,6-7H2
InChIKeyJJYVZANEVBSQTG-UHFFFAOYSA-N
MW388.21 g/mol
LogP3.52
Rot. Bonds3

About 1-[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylpiperidine

1-[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylpiperidine (PubChem CID 3447935) has the molecular formula C12H13BrF3NO3S and a molecular weight of 388.21 g/mol. Its IUPAC name is 1-[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylpiperidine.

Molecular Properties

Compound Name1-[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylpiperidine
PubChem CID3447935
Molecular FormulaC12H13BrF3NO3S
Molecular Weight388.21 g/mol
Exact Mass386.98
IUPAC Name1-[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylpiperidine
SMILESO=S(=O)(c1ccc(Br)cc1OC(F)(F)F)N1CCCCC1
InChIInChI=1S/C12H13BrF3NO3S/c13-9-4-5-11(10(8-9)20-12(14,15)16)21(18,19)17-6-2-1-3-7-17/h4-5,8H,1-3,6-7H2
InChIKeyJJYVZANEVBSQTG-UHFFFAOYSA-N
XLogP3.52
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.21
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylpiperidine?
The IUPAC name of 1-[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylpiperidine (CID 3447935) is 1-[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylpiperidine.
What is the SMILES notation for 1-[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylpiperidine?
The canonical SMILES for 1-[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylpiperidine is O=S(=O)(c1ccc(Br)cc1OC(F)(F)F)N1CCCCC1.
What is the InChIKey of 1-[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylpiperidine?
The InChIKey is JJYVZANEVBSQTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrF3NO3S/c13-9-4-5-11(10(8-9)20-12(14,15)16)21(18,19)17-6-2-1-3-7-17/h4-5,8H,1-3,6-7H2.
What are the key properties of 1-[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylpiperidine?
1-[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylpiperidine has a molecular weight of 388.21 g/mol, XLogP of 3.52, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylpiperidine is sourced from PubChem (CID 3447935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).