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

C21H13Br2F3N4O5 — CID 126101338

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

N-[(Z)-[3,5-dibromo-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline (PubChem CID 126101338) has the molecular formula C21H13Br2F3N4O5 and a molecular weight of 618.16 g/mol. Its IUPAC name is N-[(Z)-[3,5-dibromo-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline.

Molecular Properties

• Compound Name: N-[(Z)-[3,5-dibromo-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline
• PubChem CID: 126101338
• Molecular Formula: C21H13Br2F3N4O5
• Molecular Weight: 618.16 g/mol
• Exact Mass: 615.92
• IUPAC Name: N-[(Z)-[3,5-dibromo-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline
• SMILES: O=[N+]([O-])c1cccc(COc2c(Br)cc(/C=N\Nc3ccc(C(F)(F)F)cc3[N+](=O)[O-])cc2Br)c1
• InChI: InChI=1S/C21H13Br2F3N4O5/c22-16-7-13(8-17(23)20(16)35-11-12-2-1-3-15(6-12)29(31)32)10-27-28-18-5-4-14(21(24,25)26)9-19(18)30(33)34/h1-10,28H,11H2/b27-10-
• InChIKey: ASNYWOXBLGSQJW-NCAUGAEKSA-N
• XLogP: 7.07
• TPSA: 119.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.16
LogP ≤ 5	7.07
H-Bond Donors ≤ 5	1
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 N-[(Z)-[3,5-dibromo-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline?

The IUPAC name of N-[(Z)-[3,5-dibromo-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline (CID 126101338) is N-[(Z)-[3,5-dibromo-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline.

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

The canonical SMILES for N-[(Z)-[3,5-dibromo-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline is O=[N+]([O-])c1cccc(COc2c(Br)cc(/C=N\Nc3ccc(C(F)(F)F)cc3[N+](=O)[O-])cc2Br)c1.

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

The InChIKey is ASNYWOXBLGSQJW-NCAUGAEKSA-N. The full InChI is InChI=1S/C21H13Br2F3N4O5/c22-16-7-13(8-17(23)20(16)35-11-12-2-1-3-15(6-12)29(31)32)10-27-28-18-5-4-14(21(24,25)26)9-19(18)30(33)34/h1-10,28H,11H2/b27-10-.

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

N-[(Z)-[3,5-dibromo-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline has a molecular weight of 618.16 g/mol, XLogP of 7.07, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-[3,5-dibromo-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline is sourced from PubChem (CID 126101338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).