6,7-dichloro-N-[[3-(trifluoromethyl)phenyl]methyl]spiro[1,4-dihydroquinoxaline-3,1'-cyclohexane]-2-imine

C21H20Cl2F3N3 — CID 137060727

About 6,7-dichloro-N-[[3-(trifluoromethyl)phenyl]methyl]spiro[1,4-dihydroquinoxaline-3,1'-cyclohexane]-2-imine

6,7-dichloro-N-[[3-(trifluoromethyl)phenyl]methyl]spiro[1,4-dihydroquinoxaline-3,1'-cyclohexane]-2-imine (PubChem CID 137060727) has the molecular formula C21H20Cl2F3N3 and a molecular weight of 442.31 g/mol. Its IUPAC name is 6,7-dichloro-N-[[3-(trifluoromethyl)phenyl]methyl]spiro[1,4-dihydroquinoxaline-3,1'-cyclohexane]-2-imine.

Molecular Properties

• Compound Name: 6,7-dichloro-N-[[3-(trifluoromethyl)phenyl]methyl]spiro[1,4-dihydroquinoxaline-3,1'-cyclohexane]-2-imine
• PubChem CID: 137060727
• Molecular Formula: C21H20Cl2F3N3
• Molecular Weight: 442.31 g/mol
• Exact Mass: 441.10
• IUPAC Name: 6,7-dichloro-N-[[3-(trifluoromethyl)phenyl]methyl]spiro[1,4-dihydroquinoxaline-3,1'-cyclohexane]-2-imine
• SMILES: FC(F)(F)c1cccc(C/N=C2\Nc3cc(Cl)c(Cl)cc3NC23CCCCC3)c1
• InChI: InChI=1S/C21H20Cl2F3N3/c22-15-10-17-18(11-16(15)23)29-20(7-2-1-3-8-20)19(28-17)27-12-13-5-4-6-14(9-13)21(24,25)26/h4-6,9-11,29H,1-3,7-8,12H2,(H,27,28)
• InChIKey: JDHUWDHCEUIQBT-UHFFFAOYSA-N
• XLogP: 7.15
• TPSA: 36.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	442.31
LogP ≤ 5	7.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6,7-dichloro-N-[[3-(trifluoromethyl)phenyl]methyl]spiro[1,4-dihydroquinoxaline-3,1'-cyclohexane]-2-imine?

The IUPAC name of 6,7-dichloro-N-[[3-(trifluoromethyl)phenyl]methyl]spiro[1,4-dihydroquinoxaline-3,1'-cyclohexane]-2-imine (CID 137060727) is 6,7-dichloro-N-[[3-(trifluoromethyl)phenyl]methyl]spiro[1,4-dihydroquinoxaline-3,1'-cyclohexane]-2-imine.

What is the SMILES notation for 6,7-dichloro-N-[[3-(trifluoromethyl)phenyl]methyl]spiro[1,4-dihydroquinoxaline-3,1'-cyclohexane]-2-imine?

The canonical SMILES for 6,7-dichloro-N-[[3-(trifluoromethyl)phenyl]methyl]spiro[1,4-dihydroquinoxaline-3,1'-cyclohexane]-2-imine is FC(F)(F)c1cccc(C/N=C2\Nc3cc(Cl)c(Cl)cc3NC23CCCCC3)c1.

What is the InChIKey of 6,7-dichloro-N-[[3-(trifluoromethyl)phenyl]methyl]spiro[1,4-dihydroquinoxaline-3,1'-cyclohexane]-2-imine?

The InChIKey is JDHUWDHCEUIQBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20Cl2F3N3/c22-15-10-17-18(11-16(15)23)29-20(7-2-1-3-8-20)19(28-17)27-12-13-5-4-6-14(9-13)21(24,25)26/h4-6,9-11,29H,1-3,7-8,12H2,(H,27,28).

What are the key properties of 6,7-dichloro-N-[[3-(trifluoromethyl)phenyl]methyl]spiro[1,4-dihydroquinoxaline-3,1'-cyclohexane]-2-imine?

6,7-dichloro-N-[[3-(trifluoromethyl)phenyl]methyl]spiro[1,4-dihydroquinoxaline-3,1'-cyclohexane]-2-imine has a molecular weight of 442.31 g/mol, XLogP of 7.15, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 6,7-dichloro-N-[[3-(trifluoromethyl)phenyl]methyl]spiro[1,4-dihydroquinoxaline-3,1'-cyclohexane]-2-imine is sourced from PubChem (CID 137060727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).