[4-bromo-3-(trifluoromethyl)phenyl]-(3,4,6,7,8,9-hexahydro-2H-quinolizin-1-yl)diazene

C16H17BrF3N3 — CID 44579701

IUPAC[4-bromo-3-(trifluoromethyl)phenyl]-(3,4,6,7,8,9-hexahydro-2H-quinolizin-1-yl)diazene
SMILESFC(F)(F)c1cc(/N=N/C2=C3CCCCN3CCC2)ccc1Br
InChIInChI=1S/C16H17BrF3N3/c17-13-7-6-11(10-12(13)16(18,19)20)21-22-14-4-3-9-23-8-2-1-5-15(14)23/h6-7,10H,1-5,8-9H2/b22-21+
InChIKeyWCMUEKDJFWJLTB-QURGRASLSA-N
MW388.23 g/mol
LogP6.04
Rot. Bonds2

About [4-bromo-3-(trifluoromethyl)phenyl]-(3,4,6,7,8,9-hexahydro-2H-quinolizin-1-yl)diazene

[4-bromo-3-(trifluoromethyl)phenyl]-(3,4,6,7,8,9-hexahydro-2H-quinolizin-1-yl)diazene (PubChem CID 44579701) has the molecular formula C16H17BrF3N3 and a molecular weight of 388.23 g/mol. Its IUPAC name is [4-bromo-3-(trifluoromethyl)phenyl]-(3,4,6,7,8,9-hexahydro-2H-quinolizin-1-yl)diazene.

Molecular Properties

Compound Name[4-bromo-3-(trifluoromethyl)phenyl]-(3,4,6,7,8,9-hexahydro-2H-quinolizin-1-yl)diazene
PubChem CID44579701
Molecular FormulaC16H17BrF3N3
Molecular Weight388.23 g/mol
Exact Mass387.06
IUPAC Name[4-bromo-3-(trifluoromethyl)phenyl]-(3,4,6,7,8,9-hexahydro-2H-quinolizin-1-yl)diazene
SMILESFC(F)(F)c1cc(/N=N/C2=C3CCCCN3CCC2)ccc1Br
InChIInChI=1S/C16H17BrF3N3/c17-13-7-6-11(10-12(13)16(18,19)20)21-22-14-4-3-9-23-8-2-1-5-15(14)23/h6-7,10H,1-5,8-9H2/b22-21+
InChIKeyWCMUEKDJFWJLTB-QURGRASLSA-N
XLogP6.04
TPSA27.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.23
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-bromo-3-(trifluoromethyl)phenyl]-(3,4,6,7,8,9-hexahydro-2H-quinolizin-1-yl)diazene?
The IUPAC name of [4-bromo-3-(trifluoromethyl)phenyl]-(3,4,6,7,8,9-hexahydro-2H-quinolizin-1-yl)diazene (CID 44579701) is [4-bromo-3-(trifluoromethyl)phenyl]-(3,4,6,7,8,9-hexahydro-2H-quinolizin-1-yl)diazene.
What is the SMILES notation for [4-bromo-3-(trifluoromethyl)phenyl]-(3,4,6,7,8,9-hexahydro-2H-quinolizin-1-yl)diazene?
The canonical SMILES for [4-bromo-3-(trifluoromethyl)phenyl]-(3,4,6,7,8,9-hexahydro-2H-quinolizin-1-yl)diazene is FC(F)(F)c1cc(/N=N/C2=C3CCCCN3CCC2)ccc1Br.
What is the InChIKey of [4-bromo-3-(trifluoromethyl)phenyl]-(3,4,6,7,8,9-hexahydro-2H-quinolizin-1-yl)diazene?
The InChIKey is WCMUEKDJFWJLTB-QURGRASLSA-N. The full InChI is InChI=1S/C16H17BrF3N3/c17-13-7-6-11(10-12(13)16(18,19)20)21-22-14-4-3-9-23-8-2-1-5-15(14)23/h6-7,10H,1-5,8-9H2/b22-21+.
What are the key properties of [4-bromo-3-(trifluoromethyl)phenyl]-(3,4,6,7,8,9-hexahydro-2H-quinolizin-1-yl)diazene?
[4-bromo-3-(trifluoromethyl)phenyl]-(3,4,6,7,8,9-hexahydro-2H-quinolizin-1-yl)diazene has a molecular weight of 388.23 g/mol, XLogP of 6.04, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-bromo-3-(trifluoromethyl)phenyl]-(3,4,6,7,8,9-hexahydro-2H-quinolizin-1-yl)diazene is sourced from PubChem (CID 44579701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).