1-[3-bromo-5-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-N-(3-chloro-2-methylphenyl)methanimine

C22H15BrClF3N2O4 — CID 126222669

About 1-[3-bromo-5-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-N-(3-chloro-2-methylphenyl)methanimine

1-[3-bromo-5-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-N-(3-chloro-2-methylphenyl)methanimine (PubChem CID 126222669) has the molecular formula C22H15BrClF3N2O4 and a molecular weight of 543.72 g/mol. Its IUPAC name is 1-[3-bromo-5-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-N-(3-chloro-2-methylphenyl)methanimine.

Molecular Properties

• Compound Name: 1-[3-bromo-5-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-N-(3-chloro-2-methylphenyl)methanimine
• PubChem CID: 126222669
• Molecular Formula: C22H15BrClF3N2O4
• Molecular Weight: 543.72 g/mol
• Exact Mass: 541.99
• IUPAC Name: 1-[3-bromo-5-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-N-(3-chloro-2-methylphenyl)methanimine
• SMILES: COc1cc(/C=N/c2cccc(Cl)c2C)cc(Br)c1Oc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
• InChI: InChI=1S/C22H15BrClF3N2O4/c1-12-16(24)4-3-5-17(12)28-11-13-8-15(23)21(20(9-13)32-2)33-19-7-6-14(22(25,26)27)10-18(19)29(30)31/h3-11H,1-2H3/b28-11+
• InChIKey: LKPRHHQOFFBYSA-IPBVOBEMSA-N
• XLogP: 7.89
• TPSA: 73.96 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.72
LogP ≤ 5	7.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-bromo-5-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-N-(3-chloro-2-methylphenyl)methanimine?

The IUPAC name of 1-[3-bromo-5-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-N-(3-chloro-2-methylphenyl)methanimine (CID 126222669) is 1-[3-bromo-5-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-N-(3-chloro-2-methylphenyl)methanimine.

What is the SMILES notation for 1-[3-bromo-5-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-N-(3-chloro-2-methylphenyl)methanimine?

The canonical SMILES for 1-[3-bromo-5-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-N-(3-chloro-2-methylphenyl)methanimine is COc1cc(/C=N/c2cccc(Cl)c2C)cc(Br)c1Oc1ccc(C(F)(F)F)cc1[N+](=O)[O-].

What is the InChIKey of 1-[3-bromo-5-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-N-(3-chloro-2-methylphenyl)methanimine?

The InChIKey is LKPRHHQOFFBYSA-IPBVOBEMSA-N. The full InChI is InChI=1S/C22H15BrClF3N2O4/c1-12-16(24)4-3-5-17(12)28-11-13-8-15(23)21(20(9-13)32-2)33-19-7-6-14(22(25,26)27)10-18(19)29(30)31/h3-11H,1-2H3/b28-11+.

What are the key properties of 1-[3-bromo-5-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-N-(3-chloro-2-methylphenyl)methanimine?

1-[3-bromo-5-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-N-(3-chloro-2-methylphenyl)methanimine has a molecular weight of 543.72 g/mol, XLogP of 7.89, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-bromo-5-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-N-(3-chloro-2-methylphenyl)methanimine is sourced from PubChem (CID 126222669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).