N-[(Z)-[3-bromo-5-methoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline

C26H19BrF3N3O4 — CID 126115143

About N-[(Z)-[3-bromo-5-methoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline

N-[(Z)-[3-bromo-5-methoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline (PubChem CID 126115143) has the molecular formula C26H19BrF3N3O4 and a molecular weight of 574.35 g/mol. Its IUPAC name is N-[(Z)-[3-bromo-5-methoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline.

Molecular Properties

• Compound Name: N-[(Z)-[3-bromo-5-methoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline
• PubChem CID: 126115143
• Molecular Formula: C26H19BrF3N3O4
• Molecular Weight: 574.35 g/mol
• Exact Mass: 573.05
• IUPAC Name: N-[(Z)-[3-bromo-5-methoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline
• SMILES: COc1cc(/C=N\Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc(Br)c1OCc1ccc2ccccc2c1
• InChI: InChI=1S/C26H19BrF3N3O4/c1-36-24-12-17(14-31-32-22-9-8-20(26(28,29)30)13-23(22)33(34)35)11-21(27)25(24)37-15-16-6-7-18-4-2-3-5-19(18)10-16/h2-14,32H,15H2,1H3/b31-14-
• InChIKey: WHAMETKXKUJOSX-AQLQTECXSA-N
• XLogP: 7.56
• TPSA: 85.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.35
LogP ≤ 5	7.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-bromo-5-methoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline?

The IUPAC name of N-[(Z)-[3-bromo-5-methoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline (CID 126115143) is N-[(Z)-[3-bromo-5-methoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline.

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

The canonical SMILES for N-[(Z)-[3-bromo-5-methoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline is COc1cc(/C=N\Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc(Br)c1OCc1ccc2ccccc2c1.

What is the InChIKey of N-[(Z)-[3-bromo-5-methoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline?

The InChIKey is WHAMETKXKUJOSX-AQLQTECXSA-N. The full InChI is InChI=1S/C26H19BrF3N3O4/c1-36-24-12-17(14-31-32-22-9-8-20(26(28,29)30)13-23(22)33(34)35)11-21(27)25(24)37-15-16-6-7-18-4-2-3-5-19(18)10-16/h2-14,32H,15H2,1H3/b31-14-.

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

N-[(Z)-[3-bromo-5-methoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline has a molecular weight of 574.35 g/mol, XLogP of 7.56, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-[3-bromo-5-methoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline is sourced from PubChem (CID 126115143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).