N-[(Z)-[3-bromo-5-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-5-(trifluoromethyl)pyridin-2-amine

C22H18BrF3N4O4 — CID 126109899

About N-[(Z)-[3-bromo-5-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-5-(trifluoromethyl)pyridin-2-amine

N-[(Z)-[3-bromo-5-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-5-(trifluoromethyl)pyridin-2-amine (PubChem CID 126109899) has the molecular formula C22H18BrF3N4O4 and a molecular weight of 539.31 g/mol. Its IUPAC name is N-[(Z)-[3-bromo-5-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-5-(trifluoromethyl)pyridin-2-amine.

Molecular Properties

• Compound Name: N-[(Z)-[3-bromo-5-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-5-(trifluoromethyl)pyridin-2-amine
• PubChem CID: 126109899
• Molecular Formula: C22H18BrF3N4O4
• Molecular Weight: 539.31 g/mol
• Exact Mass: 538.05
• IUPAC Name: N-[(Z)-[3-bromo-5-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-5-(trifluoromethyl)pyridin-2-amine
• SMILES: CCOc1cc(/C=N\Nc2ccc(C(F)(F)F)cn2)cc(Br)c1OCc1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C22H18BrF3N4O4/c1-2-33-19-10-15(11-28-29-20-7-6-16(12-27-20)22(24,25)26)9-18(23)21(19)34-13-14-4-3-5-17(8-14)30(31)32/h3-12H,2,13H2,1H3,(H,27,29)/b28-11-
• InChIKey: CJOQNWMBAATMAC-FXMZOFOKSA-N
• XLogP: 6.19
• TPSA: 98.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.31
LogP ≤ 5	6.19
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-bromo-5-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-5-(trifluoromethyl)pyridin-2-amine?

The IUPAC name of N-[(Z)-[3-bromo-5-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-5-(trifluoromethyl)pyridin-2-amine (CID 126109899) is N-[(Z)-[3-bromo-5-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-5-(trifluoromethyl)pyridin-2-amine.

What is the SMILES notation for N-[(Z)-[3-bromo-5-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-5-(trifluoromethyl)pyridin-2-amine?

The canonical SMILES for N-[(Z)-[3-bromo-5-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-5-(trifluoromethyl)pyridin-2-amine is CCOc1cc(/C=N\Nc2ccc(C(F)(F)F)cn2)cc(Br)c1OCc1cccc([N+](=O)[O-])c1.

What is the InChIKey of N-[(Z)-[3-bromo-5-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-5-(trifluoromethyl)pyridin-2-amine?

The InChIKey is CJOQNWMBAATMAC-FXMZOFOKSA-N. The full InChI is InChI=1S/C22H18BrF3N4O4/c1-2-33-19-10-15(11-28-29-20-7-6-16(12-27-20)22(24,25)26)9-18(23)21(19)34-13-14-4-3-5-17(8-14)30(31)32/h3-12H,2,13H2,1H3,(H,27,29)/b28-11-.

What are the key properties of N-[(Z)-[3-bromo-5-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-5-(trifluoromethyl)pyridin-2-amine?

N-[(Z)-[3-bromo-5-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-5-(trifluoromethyl)pyridin-2-amine has a molecular weight of 539.31 g/mol, XLogP of 6.19, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-[3-bromo-5-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-5-(trifluoromethyl)pyridin-2-amine is sourced from PubChem (CID 126109899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).