N-[(Z)-[3,5-dibromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline

C21H12Br2Cl2F3N3O3 — CID 126102184

About N-[(Z)-[3,5-dibromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline

N-[(Z)-[3,5-dibromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline (PubChem CID 126102184) has the molecular formula C21H12Br2Cl2F3N3O3 and a molecular weight of 642.05 g/mol. Its IUPAC name is N-[(Z)-[3,5-dibromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline.

Molecular Properties

• Compound Name: N-[(Z)-[3,5-dibromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline
• PubChem CID: 126102184
• Molecular Formula: C21H12Br2Cl2F3N3O3
• Molecular Weight: 642.05 g/mol
• Exact Mass: 638.86
• IUPAC Name: N-[(Z)-[3,5-dibromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline
• SMILES: O=[N+]([O-])c1cc(C(F)(F)F)ccc1N/N=C\c1cc(Br)c(OCc2ccc(Cl)cc2Cl)c(Br)c1
• InChI: InChI=1S/C21H12Br2Cl2F3N3O3/c22-15-5-11(6-16(23)20(15)34-10-12-1-3-14(24)8-17(12)25)9-29-30-18-4-2-13(21(26,27)28)7-19(18)31(32)33/h1-9,30H,10H2/b29-9-
• InChIKey: INDYNTCSKLEFPS-JNNAGZRYSA-N
• XLogP: 8.47
• TPSA: 76.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.05
LogP ≤ 5	8.47
H-Bond Donors ≤ 5	1
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 N-[(Z)-[3,5-dibromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline?

The IUPAC name of N-[(Z)-[3,5-dibromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline (CID 126102184) is N-[(Z)-[3,5-dibromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline.

What is the SMILES notation for N-[(Z)-[3,5-dibromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline?

The canonical SMILES for N-[(Z)-[3,5-dibromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline is O=[N+]([O-])c1cc(C(F)(F)F)ccc1N/N=C\c1cc(Br)c(OCc2ccc(Cl)cc2Cl)c(Br)c1.

What is the InChIKey of N-[(Z)-[3,5-dibromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline?

The InChIKey is INDYNTCSKLEFPS-JNNAGZRYSA-N. The full InChI is InChI=1S/C21H12Br2Cl2F3N3O3/c22-15-5-11(6-16(23)20(15)34-10-12-1-3-14(24)8-17(12)25)9-29-30-18-4-2-13(21(26,27)28)7-19(18)31(32)33/h1-9,30H,10H2/b29-9-.

What are the key properties of N-[(Z)-[3,5-dibromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline?

N-[(Z)-[3,5-dibromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline has a molecular weight of 642.05 g/mol, XLogP of 8.47, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-[3,5-dibromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline is sourced from PubChem (CID 126102184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).