4-(2-bromocyclohexa-2,5-dien-1-yl)-1-[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylpiperidine

C18H18Br2F3NO3S — CID 174503488

IUPAC4-(2-bromocyclohexa-2,5-dien-1-yl)-1-[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylpiperidine
SMILESO=S(=O)(c1ccc(Br)cc1OC(F)(F)F)N1CCC(C2C=CCC=C2Br)CC1
InChIInChI=1S/C18H18Br2F3NO3S/c19-13-5-6-17(16(11-13)27-18(21,22)23)28(25,26)24-9-7-12(8-10-24)14-3-1-2-4-15(14)20/h1,3-6,11-12,14H,2,7-10H2
InChIKeyQYDROBNEOFSCMB-UHFFFAOYSA-N
MW545.22 g/mol
LogP5.60
Rot. Bonds4

About 4-(2-bromocyclohexa-2,5-dien-1-yl)-1-[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylpiperidine

4-(2-bromocyclohexa-2,5-dien-1-yl)-1-[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylpiperidine (PubChem CID 174503488) has the molecular formula C18H18Br2F3NO3S and a molecular weight of 545.22 g/mol. Its IUPAC name is 4-(2-bromocyclohexa-2,5-dien-1-yl)-1-[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylpiperidine.

Molecular Properties

Compound Name4-(2-bromocyclohexa-2,5-dien-1-yl)-1-[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylpiperidine
PubChem CID174503488
Molecular FormulaC18H18Br2F3NO3S
Molecular Weight545.22 g/mol
Exact Mass542.93
IUPAC Name4-(2-bromocyclohexa-2,5-dien-1-yl)-1-[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylpiperidine
SMILESO=S(=O)(c1ccc(Br)cc1OC(F)(F)F)N1CCC(C2C=CCC=C2Br)CC1
InChIInChI=1S/C18H18Br2F3NO3S/c19-13-5-6-17(16(11-13)27-18(21,22)23)28(25,26)24-9-7-12(8-10-24)14-3-1-2-4-15(14)20/h1,3-6,11-12,14H,2,7-10H2
InChIKeyQYDROBNEOFSCMB-UHFFFAOYSA-N
XLogP5.60
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.22
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2-bromocyclohexa-2,5-dien-1-yl)-1-[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylpiperidine?
The IUPAC name of 4-(2-bromocyclohexa-2,5-dien-1-yl)-1-[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylpiperidine (CID 174503488) is 4-(2-bromocyclohexa-2,5-dien-1-yl)-1-[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylpiperidine.
What is the SMILES notation for 4-(2-bromocyclohexa-2,5-dien-1-yl)-1-[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylpiperidine?
The canonical SMILES for 4-(2-bromocyclohexa-2,5-dien-1-yl)-1-[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylpiperidine is O=S(=O)(c1ccc(Br)cc1OC(F)(F)F)N1CCC(C2C=CCC=C2Br)CC1.
What is the InChIKey of 4-(2-bromocyclohexa-2,5-dien-1-yl)-1-[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylpiperidine?
The InChIKey is QYDROBNEOFSCMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18Br2F3NO3S/c19-13-5-6-17(16(11-13)27-18(21,22)23)28(25,26)24-9-7-12(8-10-24)14-3-1-2-4-15(14)20/h1,3-6,11-12,14H,2,7-10H2.
What are the key properties of 4-(2-bromocyclohexa-2,5-dien-1-yl)-1-[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylpiperidine?
4-(2-bromocyclohexa-2,5-dien-1-yl)-1-[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylpiperidine has a molecular weight of 545.22 g/mol, XLogP of 5.60, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromocyclohexa-2,5-dien-1-yl)-1-[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylpiperidine is sourced from PubChem (CID 174503488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).