(Z)-1-[3,5-dichloro-2-[2,6-dinitro-4-(trifluoromethyl)phenoxy]phenyl]-N-phenylmethoxymethanimine

C21H12Cl2F3N3O6 — CID 70695954

About (Z)-1-[3,5-dichloro-2-[2,6-dinitro-4-(trifluoromethyl)phenoxy]phenyl]-N-phenylmethoxymethanimine

(Z)-1-[3,5-dichloro-2-[2,6-dinitro-4-(trifluoromethyl)phenoxy]phenyl]-N-phenylmethoxymethanimine (PubChem CID 70695954) has the molecular formula C21H12Cl2F3N3O6 and a molecular weight of 530.24 g/mol. Its IUPAC name is (Z)-1-[3,5-dichloro-2-[2,6-dinitro-4-(trifluoromethyl)phenoxy]phenyl]-N-phenylmethoxymethanimine.

Molecular Properties

• Compound Name: (Z)-1-[3,5-dichloro-2-[2,6-dinitro-4-(trifluoromethyl)phenoxy]phenyl]-N-phenylmethoxymethanimine
• PubChem CID: 70695954
• Molecular Formula: C21H12Cl2F3N3O6
• Molecular Weight: 530.24 g/mol
• Exact Mass: 529.01
• IUPAC Name: (Z)-1-[3,5-dichloro-2-[2,6-dinitro-4-(trifluoromethyl)phenoxy]phenyl]-N-phenylmethoxymethanimine
• SMILES: O=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1Oc1c(Cl)cc(Cl)cc1/C=N\OCc1ccccc1
• InChI: InChI=1S/C21H12Cl2F3N3O6/c22-15-6-13(10-27-34-11-12-4-2-1-3-5-12)19(16(23)9-15)35-20-17(28(30)31)7-14(21(24,25)26)8-18(20)29(32)33/h1-10H,11H2/b27-10-
• InChIKey: AYWLUALZJXMOTQ-NCAUGAEKSA-N
• XLogP: 7.17
• TPSA: 117.10 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.24
LogP ≤ 5	7.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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 (Z)-1-[3,5-dichloro-2-[2,6-dinitro-4-(trifluoromethyl)phenoxy]phenyl]-N-phenylmethoxymethanimine?

The IUPAC name of (Z)-1-[3,5-dichloro-2-[2,6-dinitro-4-(trifluoromethyl)phenoxy]phenyl]-N-phenylmethoxymethanimine (CID 70695954) is (Z)-1-[3,5-dichloro-2-[2,6-dinitro-4-(trifluoromethyl)phenoxy]phenyl]-N-phenylmethoxymethanimine.

What is the SMILES notation for (Z)-1-[3,5-dichloro-2-[2,6-dinitro-4-(trifluoromethyl)phenoxy]phenyl]-N-phenylmethoxymethanimine?

The canonical SMILES for (Z)-1-[3,5-dichloro-2-[2,6-dinitro-4-(trifluoromethyl)phenoxy]phenyl]-N-phenylmethoxymethanimine is O=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1Oc1c(Cl)cc(Cl)cc1/C=N\OCc1ccccc1.

What is the InChIKey of (Z)-1-[3,5-dichloro-2-[2,6-dinitro-4-(trifluoromethyl)phenoxy]phenyl]-N-phenylmethoxymethanimine?

The InChIKey is AYWLUALZJXMOTQ-NCAUGAEKSA-N. The full InChI is InChI=1S/C21H12Cl2F3N3O6/c22-15-6-13(10-27-34-11-12-4-2-1-3-5-12)19(16(23)9-15)35-20-17(28(30)31)7-14(21(24,25)26)8-18(20)29(32)33/h1-10H,11H2/b27-10-.

What are the key properties of (Z)-1-[3,5-dichloro-2-[2,6-dinitro-4-(trifluoromethyl)phenoxy]phenyl]-N-phenylmethoxymethanimine?

(Z)-1-[3,5-dichloro-2-[2,6-dinitro-4-(trifluoromethyl)phenoxy]phenyl]-N-phenylmethoxymethanimine has a molecular weight of 530.24 g/mol, XLogP of 7.17, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-1-[3,5-dichloro-2-[2,6-dinitro-4-(trifluoromethyl)phenoxy]phenyl]-N-phenylmethoxymethanimine is sourced from PubChem (CID 70695954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).