1-(4-bromo-2-chlorophenyl)sulfonyl-3-(trifluoromethyl)piperidine

C12H12BrClF3NO2S — CID 60639323

IUPAC1-(4-bromo-2-chlorophenyl)sulfonyl-3-(trifluoromethyl)piperidine
SMILESO=S(=O)(c1ccc(Br)cc1Cl)N1CCCC(C(F)(F)F)C1
InChIInChI=1S/C12H12BrClF3NO2S/c13-9-3-4-11(10(14)6-9)21(19,20)18-5-1-2-8(7-18)12(15,16)17/h3-4,6,8H,1-2,5,7H2
InChIKeyZJTKNGZZZJWKAU-UHFFFAOYSA-N
MW406.65 g/mol
LogP4.07
Rot. Bonds2

About 1-(4-bromo-2-chlorophenyl)sulfonyl-3-(trifluoromethyl)piperidine

1-(4-bromo-2-chlorophenyl)sulfonyl-3-(trifluoromethyl)piperidine (PubChem CID 60639323) has the molecular formula C12H12BrClF3NO2S and a molecular weight of 406.65 g/mol. Its IUPAC name is 1-(4-bromo-2-chlorophenyl)sulfonyl-3-(trifluoromethyl)piperidine.

Molecular Properties

Compound Name1-(4-bromo-2-chlorophenyl)sulfonyl-3-(trifluoromethyl)piperidine
PubChem CID60639323
Molecular FormulaC12H12BrClF3NO2S
Molecular Weight406.65 g/mol
Exact Mass404.94
IUPAC Name1-(4-bromo-2-chlorophenyl)sulfonyl-3-(trifluoromethyl)piperidine
SMILESO=S(=O)(c1ccc(Br)cc1Cl)N1CCCC(C(F)(F)F)C1
InChIInChI=1S/C12H12BrClF3NO2S/c13-9-3-4-11(10(14)6-9)21(19,20)18-5-1-2-8(7-18)12(15,16)17/h3-4,6,8H,1-2,5,7H2
InChIKeyZJTKNGZZZJWKAU-UHFFFAOYSA-N
XLogP4.07
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.65
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-chlorophenyl)sulfonyl-3-(trifluoromethyl)piperidine?
The IUPAC name of 1-(4-bromo-2-chlorophenyl)sulfonyl-3-(trifluoromethyl)piperidine (CID 60639323) is 1-(4-bromo-2-chlorophenyl)sulfonyl-3-(trifluoromethyl)piperidine.
What is the SMILES notation for 1-(4-bromo-2-chlorophenyl)sulfonyl-3-(trifluoromethyl)piperidine?
The canonical SMILES for 1-(4-bromo-2-chlorophenyl)sulfonyl-3-(trifluoromethyl)piperidine is O=S(=O)(c1ccc(Br)cc1Cl)N1CCCC(C(F)(F)F)C1.
What is the InChIKey of 1-(4-bromo-2-chlorophenyl)sulfonyl-3-(trifluoromethyl)piperidine?
The InChIKey is ZJTKNGZZZJWKAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrClF3NO2S/c13-9-3-4-11(10(14)6-9)21(19,20)18-5-1-2-8(7-18)12(15,16)17/h3-4,6,8H,1-2,5,7H2.
What are the key properties of 1-(4-bromo-2-chlorophenyl)sulfonyl-3-(trifluoromethyl)piperidine?
1-(4-bromo-2-chlorophenyl)sulfonyl-3-(trifluoromethyl)piperidine has a molecular weight of 406.65 g/mol, XLogP of 4.07, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-chlorophenyl)sulfonyl-3-(trifluoromethyl)piperidine is sourced from PubChem (CID 60639323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).