1-[3-iodo-5-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-N-phenylmethanimine

C21H14F3IN2O4 — CID 126221189

About 1-[3-iodo-5-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-N-phenylmethanimine

1-[3-iodo-5-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-N-phenylmethanimine (PubChem CID 126221189) has the molecular formula C21H14F3IN2O4 and a molecular weight of 542.25 g/mol. Its IUPAC name is 1-[3-iodo-5-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-N-phenylmethanimine.

Molecular Properties

• Compound Name: 1-[3-iodo-5-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-N-phenylmethanimine
• PubChem CID: 126221189
• Molecular Formula: C21H14F3IN2O4
• Molecular Weight: 542.25 g/mol
• Exact Mass: 542.00
• IUPAC Name: 1-[3-iodo-5-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-N-phenylmethanimine
• SMILES: COc1cc(/C=N/c2ccccc2)cc(I)c1Oc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
• InChI: InChI=1S/C21H14F3IN2O4/c1-30-19-10-13(12-26-15-5-3-2-4-6-15)9-16(25)20(19)31-18-8-7-14(21(22,23)24)11-17(18)27(28)29/h2-12H,1H3/b26-12+
• InChIKey: ZALZJDLSLKWQGC-RPPGKUMJSA-N
• XLogP: 6.77
• TPSA: 73.96 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.25
LogP ≤ 5	6.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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-iodo-5-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-N-phenylmethanimine?

The IUPAC name of 1-[3-iodo-5-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-N-phenylmethanimine (CID 126221189) is 1-[3-iodo-5-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-N-phenylmethanimine.

What is the SMILES notation for 1-[3-iodo-5-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-N-phenylmethanimine?

The canonical SMILES for 1-[3-iodo-5-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-N-phenylmethanimine is COc1cc(/C=N/c2ccccc2)cc(I)c1Oc1ccc(C(F)(F)F)cc1[N+](=O)[O-].

What is the InChIKey of 1-[3-iodo-5-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-N-phenylmethanimine?

The InChIKey is ZALZJDLSLKWQGC-RPPGKUMJSA-N. The full InChI is InChI=1S/C21H14F3IN2O4/c1-30-19-10-13(12-26-15-5-3-2-4-6-15)9-16(25)20(19)31-18-8-7-14(21(22,23)24)11-17(18)27(28)29/h2-12H,1H3/b26-12+.

What are the key properties of 1-[3-iodo-5-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-N-phenylmethanimine?

1-[3-iodo-5-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-N-phenylmethanimine has a molecular weight of 542.25 g/mol, XLogP of 6.77, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-iodo-5-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-N-phenylmethanimine is sourced from PubChem (CID 126221189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).