(3R)-1-(4-bromo-2,6-dichlorophenyl)sulfonyl-3-(trifluoromethyl)piperidine

C12H11BrCl2F3NO2S — CID 31481793

IUPAC(3R)-1-(4-bromo-2,6-dichlorophenyl)sulfonyl-3-(trifluoromethyl)piperidine
SMILESO=S(=O)(c1c(Cl)cc(Br)cc1Cl)N1CCC[C@@H](C(F)(F)F)C1
InChIInChI=1S/C12H11BrCl2F3NO2S/c13-8-4-9(14)11(10(15)5-8)22(20,21)19-3-1-2-7(6-19)12(16,17)18/h4-5,7H,1-3,6H2/t7-/m1/s1
InChIKeyDFRRGLDXSFHVSI-SSDOTTSWSA-N
MW441.10 g/mol
LogP4.72
Rot. Bonds2

About (3R)-1-(4-bromo-2,6-dichlorophenyl)sulfonyl-3-(trifluoromethyl)piperidine

(3R)-1-(4-bromo-2,6-dichlorophenyl)sulfonyl-3-(trifluoromethyl)piperidine (PubChem CID 31481793) has the molecular formula C12H11BrCl2F3NO2S and a molecular weight of 441.10 g/mol. Its IUPAC name is (3R)-1-(4-bromo-2,6-dichlorophenyl)sulfonyl-3-(trifluoromethyl)piperidine.

Molecular Properties

Compound Name(3R)-1-(4-bromo-2,6-dichlorophenyl)sulfonyl-3-(trifluoromethyl)piperidine
PubChem CID31481793
Molecular FormulaC12H11BrCl2F3NO2S
Molecular Weight441.10 g/mol
Exact Mass438.90
IUPAC Name(3R)-1-(4-bromo-2,6-dichlorophenyl)sulfonyl-3-(trifluoromethyl)piperidine
SMILESO=S(=O)(c1c(Cl)cc(Br)cc1Cl)N1CCC[C@@H](C(F)(F)F)C1
InChIInChI=1S/C12H11BrCl2F3NO2S/c13-8-4-9(14)11(10(15)5-8)22(20,21)19-3-1-2-7(6-19)12(16,17)18/h4-5,7H,1-3,6H2/t7-/m1/s1
InChIKeyDFRRGLDXSFHVSI-SSDOTTSWSA-N
XLogP4.72
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.10
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-(4-bromo-2,6-dichlorophenyl)sulfonyl-3-(trifluoromethyl)piperidine?
The IUPAC name of (3R)-1-(4-bromo-2,6-dichlorophenyl)sulfonyl-3-(trifluoromethyl)piperidine (CID 31481793) is (3R)-1-(4-bromo-2,6-dichlorophenyl)sulfonyl-3-(trifluoromethyl)piperidine.
What is the SMILES notation for (3R)-1-(4-bromo-2,6-dichlorophenyl)sulfonyl-3-(trifluoromethyl)piperidine?
The canonical SMILES for (3R)-1-(4-bromo-2,6-dichlorophenyl)sulfonyl-3-(trifluoromethyl)piperidine is O=S(=O)(c1c(Cl)cc(Br)cc1Cl)N1CCC[C@@H](C(F)(F)F)C1.
What is the InChIKey of (3R)-1-(4-bromo-2,6-dichlorophenyl)sulfonyl-3-(trifluoromethyl)piperidine?
The InChIKey is DFRRGLDXSFHVSI-SSDOTTSWSA-N. The full InChI is InChI=1S/C12H11BrCl2F3NO2S/c13-8-4-9(14)11(10(15)5-8)22(20,21)19-3-1-2-7(6-19)12(16,17)18/h4-5,7H,1-3,6H2/t7-/m1/s1.
What are the key properties of (3R)-1-(4-bromo-2,6-dichlorophenyl)sulfonyl-3-(trifluoromethyl)piperidine?
(3R)-1-(4-bromo-2,6-dichlorophenyl)sulfonyl-3-(trifluoromethyl)piperidine has a molecular weight of 441.10 g/mol, XLogP of 4.72, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(4-bromo-2,6-dichlorophenyl)sulfonyl-3-(trifluoromethyl)piperidine is sourced from PubChem (CID 31481793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).