(Z)-3-(4-bromo-1-hydroxyspiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl)-3-[2-(trifluoromethyl)phenyl]prop-2-enal

C23H21BrF3NO2 — CID 87575853

About (Z)-3-(4-bromo-1-hydroxyspiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl)-3-[2-(trifluoromethyl)phenyl]prop-2-enal

(Z)-3-(4-bromo-1-hydroxyspiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl)-3-[2-(trifluoromethyl)phenyl]prop-2-enal (PubChem CID 87575853) has the molecular formula C23H21BrF3NO2 and a molecular weight of 480.32 g/mol. Its IUPAC name is (Z)-3-(4-bromo-1-hydroxyspiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl)-3-[2-(trifluoromethyl)phenyl]prop-2-enal.

Molecular Properties

• Compound Name: (Z)-3-(4-bromo-1-hydroxyspiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl)-3-[2-(trifluoromethyl)phenyl]prop-2-enal
• PubChem CID: 87575853
• Molecular Formula: C23H21BrF3NO2
• Molecular Weight: 480.32 g/mol
• Exact Mass: 479.07
• IUPAC Name: (Z)-3-(4-bromo-1-hydroxyspiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl)-3-[2-(trifluoromethyl)phenyl]prop-2-enal
• SMILES: O=C/C=C(/c1ccccc1C(F)(F)F)N1CCC2(CC1)CC(O)c1cccc(Br)c12
• InChI: InChI=1S/C23H21BrF3NO2/c24-18-7-3-5-16-20(30)14-22(21(16)18)9-11-28(12-10-22)19(8-13-29)15-4-1-2-6-17(15)23(25,26)27/h1-8,13,20,30H,9-12,14H2/b19-8-
• InChIKey: QCJPSQGFAWLDGJ-UWVJOHFNSA-N
• XLogP: 5.48
• TPSA: 40.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.32
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(4-bromo-1-hydroxyspiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl)-3-[2-(trifluoromethyl)phenyl]prop-2-enal?

The IUPAC name of (Z)-3-(4-bromo-1-hydroxyspiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl)-3-[2-(trifluoromethyl)phenyl]prop-2-enal (CID 87575853) is (Z)-3-(4-bromo-1-hydroxyspiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl)-3-[2-(trifluoromethyl)phenyl]prop-2-enal.

What is the SMILES notation for (Z)-3-(4-bromo-1-hydroxyspiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl)-3-[2-(trifluoromethyl)phenyl]prop-2-enal?

The canonical SMILES for (Z)-3-(4-bromo-1-hydroxyspiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl)-3-[2-(trifluoromethyl)phenyl]prop-2-enal is O=C/C=C(/c1ccccc1C(F)(F)F)N1CCC2(CC1)CC(O)c1cccc(Br)c12.

What is the InChIKey of (Z)-3-(4-bromo-1-hydroxyspiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl)-3-[2-(trifluoromethyl)phenyl]prop-2-enal?

The InChIKey is QCJPSQGFAWLDGJ-UWVJOHFNSA-N. The full InChI is InChI=1S/C23H21BrF3NO2/c24-18-7-3-5-16-20(30)14-22(21(16)18)9-11-28(12-10-22)19(8-13-29)15-4-1-2-6-17(15)23(25,26)27/h1-8,13,20,30H,9-12,14H2/b19-8-.

What are the key properties of (Z)-3-(4-bromo-1-hydroxyspiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl)-3-[2-(trifluoromethyl)phenyl]prop-2-enal?

(Z)-3-(4-bromo-1-hydroxyspiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl)-3-[2-(trifluoromethyl)phenyl]prop-2-enal has a molecular weight of 480.32 g/mol, XLogP of 5.48, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3-(4-bromo-1-hydroxyspiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl)-3-[2-(trifluoromethyl)phenyl]prop-2-enal is sourced from PubChem (CID 87575853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).