1-[3,5-dibromo-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-N-(3,4-dimethylphenyl)methanimine

C22H15Br2F3N2O3 — CID 126221185

About 1-[3,5-dibromo-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-N-(3,4-dimethylphenyl)methanimine

1-[3,5-dibromo-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-N-(3,4-dimethylphenyl)methanimine (PubChem CID 126221185) has the molecular formula C22H15Br2F3N2O3 and a molecular weight of 572.18 g/mol. Its IUPAC name is 1-[3,5-dibromo-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-N-(3,4-dimethylphenyl)methanimine.

Molecular Properties

• Compound Name: 1-[3,5-dibromo-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-N-(3,4-dimethylphenyl)methanimine
• PubChem CID: 126221185
• Molecular Formula: C22H15Br2F3N2O3
• Molecular Weight: 572.18 g/mol
• Exact Mass: 569.94
• IUPAC Name: 1-[3,5-dibromo-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-N-(3,4-dimethylphenyl)methanimine
• SMILES: Cc1ccc(/N=C\c2cc(Br)cc(Br)c2Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1C
• InChI: InChI=1S/C22H15Br2F3N2O3/c1-12-3-5-17(7-13(12)2)28-11-14-8-16(23)10-18(24)21(14)32-20-6-4-15(22(25,26)27)9-19(20)29(30)31/h3-11H,1-2H3/b28-11-
• InChIKey: YZGGRMJKUKEZCF-FXMZOFOKSA-N
• XLogP: 8.30
• TPSA: 64.73 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.18
LogP ≤ 5	8.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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-[3,5-dibromo-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-N-(3,4-dimethylphenyl)methanimine?

The IUPAC name of 1-[3,5-dibromo-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-N-(3,4-dimethylphenyl)methanimine (CID 126221185) is 1-[3,5-dibromo-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-N-(3,4-dimethylphenyl)methanimine.

What is the SMILES notation for 1-[3,5-dibromo-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-N-(3,4-dimethylphenyl)methanimine?

The canonical SMILES for 1-[3,5-dibromo-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-N-(3,4-dimethylphenyl)methanimine is Cc1ccc(/N=C\c2cc(Br)cc(Br)c2Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1C.

What is the InChIKey of 1-[3,5-dibromo-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-N-(3,4-dimethylphenyl)methanimine?

The InChIKey is YZGGRMJKUKEZCF-FXMZOFOKSA-N. The full InChI is InChI=1S/C22H15Br2F3N2O3/c1-12-3-5-17(7-13(12)2)28-11-14-8-16(23)10-18(24)21(14)32-20-6-4-15(22(25,26)27)9-19(20)29(30)31/h3-11H,1-2H3/b28-11-.

What are the key properties of 1-[3,5-dibromo-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-N-(3,4-dimethylphenyl)methanimine?

1-[3,5-dibromo-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-N-(3,4-dimethylphenyl)methanimine has a molecular weight of 572.18 g/mol, XLogP of 8.30, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3,5-dibromo-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-N-(3,4-dimethylphenyl)methanimine is sourced from PubChem (CID 126221185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).