1-[4-bromo-2-(trifluoromethoxy)phenyl]sulfonyl-4-cyclohexa-2,5-dien-1-ylpiperidine

C18H19BrF3NO3S — CID 174517696

IUPAC1-[4-bromo-2-(trifluoromethoxy)phenyl]sulfonyl-4-cyclohexa-2,5-dien-1-ylpiperidine
SMILESO=S(=O)(c1ccc(Br)cc1OC(F)(F)F)N1CCC(C2C=CCC=C2)CC1
InChIInChI=1S/C18H19BrF3NO3S/c19-15-6-7-17(16(12-15)26-18(20,21)22)27(24,25)23-10-8-14(9-11-23)13-4-2-1-3-5-13/h2-7,12-14H,1,8-11H2
InChIKeyORPKRDIEUUDQEQ-UHFFFAOYSA-N
MW466.32 g/mol
LogP4.88
Rot. Bonds4

About 1-[4-bromo-2-(trifluoromethoxy)phenyl]sulfonyl-4-cyclohexa-2,5-dien-1-ylpiperidine

1-[4-bromo-2-(trifluoromethoxy)phenyl]sulfonyl-4-cyclohexa-2,5-dien-1-ylpiperidine (PubChem CID 174517696) has the molecular formula C18H19BrF3NO3S and a molecular weight of 466.32 g/mol. Its IUPAC name is 1-[4-bromo-2-(trifluoromethoxy)phenyl]sulfonyl-4-cyclohexa-2,5-dien-1-ylpiperidine.

Molecular Properties

Compound Name1-[4-bromo-2-(trifluoromethoxy)phenyl]sulfonyl-4-cyclohexa-2,5-dien-1-ylpiperidine
PubChem CID174517696
Molecular FormulaC18H19BrF3NO3S
Molecular Weight466.32 g/mol
Exact Mass465.02
IUPAC Name1-[4-bromo-2-(trifluoromethoxy)phenyl]sulfonyl-4-cyclohexa-2,5-dien-1-ylpiperidine
SMILESO=S(=O)(c1ccc(Br)cc1OC(F)(F)F)N1CCC(C2C=CCC=C2)CC1
InChIInChI=1S/C18H19BrF3NO3S/c19-15-6-7-17(16(12-15)26-18(20,21)22)27(24,25)23-10-8-14(9-11-23)13-4-2-1-3-5-13/h2-7,12-14H,1,8-11H2
InChIKeyORPKRDIEUUDQEQ-UHFFFAOYSA-N
XLogP4.88
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.32
LogP ≤ 54.88
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 1-[4-bromo-2-(trifluoromethoxy)phenyl]sulfonyl-4-cyclohexa-2,5-dien-1-ylpiperidine?
The IUPAC name of 1-[4-bromo-2-(trifluoromethoxy)phenyl]sulfonyl-4-cyclohexa-2,5-dien-1-ylpiperidine (CID 174517696) is 1-[4-bromo-2-(trifluoromethoxy)phenyl]sulfonyl-4-cyclohexa-2,5-dien-1-ylpiperidine.
What is the SMILES notation for 1-[4-bromo-2-(trifluoromethoxy)phenyl]sulfonyl-4-cyclohexa-2,5-dien-1-ylpiperidine?
The canonical SMILES for 1-[4-bromo-2-(trifluoromethoxy)phenyl]sulfonyl-4-cyclohexa-2,5-dien-1-ylpiperidine is O=S(=O)(c1ccc(Br)cc1OC(F)(F)F)N1CCC(C2C=CCC=C2)CC1.
What is the InChIKey of 1-[4-bromo-2-(trifluoromethoxy)phenyl]sulfonyl-4-cyclohexa-2,5-dien-1-ylpiperidine?
The InChIKey is ORPKRDIEUUDQEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrF3NO3S/c19-15-6-7-17(16(12-15)26-18(20,21)22)27(24,25)23-10-8-14(9-11-23)13-4-2-1-3-5-13/h2-7,12-14H,1,8-11H2.
What are the key properties of 1-[4-bromo-2-(trifluoromethoxy)phenyl]sulfonyl-4-cyclohexa-2,5-dien-1-ylpiperidine?
1-[4-bromo-2-(trifluoromethoxy)phenyl]sulfonyl-4-cyclohexa-2,5-dien-1-ylpiperidine has a molecular weight of 466.32 g/mol, XLogP of 4.88, 4 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]sulfonyl-4-cyclohexa-2,5-dien-1-ylpiperidine is sourced from PubChem (CID 174517696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).