1-[[5-bromo-2-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methylideneamino]-4-methylimidazol-2-amine

C19H16BrF3N4O — CID 168630162

About 1-[[5-bromo-2-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methylideneamino]-4-methylimidazol-2-amine

1-[[5-bromo-2-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methylideneamino]-4-methylimidazol-2-amine (PubChem CID 168630162) has the molecular formula C19H16BrF3N4O and a molecular weight of 453.26 g/mol. Its IUPAC name is 1-[[5-bromo-2-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methylideneamino]-4-methylimidazol-2-amine.

Molecular Properties

• Compound Name: 1-[[5-bromo-2-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methylideneamino]-4-methylimidazol-2-amine
• PubChem CID: 168630162
• Molecular Formula: C19H16BrF3N4O
• Molecular Weight: 453.26 g/mol
• Exact Mass: 452.05
• IUPAC Name: 1-[[5-bromo-2-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methylideneamino]-4-methylimidazol-2-amine
• SMILES: Cc1cn(N=Cc2cc(Br)ccc2OCc2cccc(C(F)(F)F)c2)c(N)n1
• InChI: InChI=1S/C19H16BrF3N4O/c1-12-10-27(18(24)26-12)25-9-14-8-16(20)5-6-17(14)28-11-13-3-2-4-15(7-13)19(21,22)23/h2-10H,11H2,1H3,(H2,24,26)
• InChIKey: XJXQRSDWXSVVFV-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 65.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	453.26
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[[5-bromo-2-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methylideneamino]-4-methylimidazol-2-amine?

The IUPAC name of 1-[[5-bromo-2-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methylideneamino]-4-methylimidazol-2-amine (CID 168630162) is 1-[[5-bromo-2-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methylideneamino]-4-methylimidazol-2-amine.

What is the SMILES notation for 1-[[5-bromo-2-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methylideneamino]-4-methylimidazol-2-amine?

The canonical SMILES for 1-[[5-bromo-2-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methylideneamino]-4-methylimidazol-2-amine is Cc1cn(N=Cc2cc(Br)ccc2OCc2cccc(C(F)(F)F)c2)c(N)n1.

What is the InChIKey of 1-[[5-bromo-2-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methylideneamino]-4-methylimidazol-2-amine?

The InChIKey is XJXQRSDWXSVVFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrF3N4O/c1-12-10-27(18(24)26-12)25-9-14-8-16(20)5-6-17(14)28-11-13-3-2-4-15(7-13)19(21,22)23/h2-10H,11H2,1H3,(H2,24,26).

What are the key properties of 1-[[5-bromo-2-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methylideneamino]-4-methylimidazol-2-amine?

1-[[5-bromo-2-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methylideneamino]-4-methylimidazol-2-amine has a molecular weight of 453.26 g/mol, XLogP of 5.02, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[5-bromo-2-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methylideneamino]-4-methylimidazol-2-amine is sourced from PubChem (CID 168630162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).