6-bromo-N-[(4-methoxyphenyl)methyl]-N-[(4-methylphenyl)methyl]-5-(trifluoromethyl)pyridin-2-amine

C22H20BrF3N2O — CID 164875848

About 6-bromo-N-[(4-methoxyphenyl)methyl]-N-[(4-methylphenyl)methyl]-5-(trifluoromethyl)pyridin-2-amine

6-bromo-N-[(4-methoxyphenyl)methyl]-N-[(4-methylphenyl)methyl]-5-(trifluoromethyl)pyridin-2-amine (PubChem CID 164875848) has the molecular formula C22H20BrF3N2O and a molecular weight of 465.31 g/mol. Its IUPAC name is 6-bromo-N-[(4-methoxyphenyl)methyl]-N-[(4-methylphenyl)methyl]-5-(trifluoromethyl)pyridin-2-amine.

Molecular Properties

• Compound Name: 6-bromo-N-[(4-methoxyphenyl)methyl]-N-[(4-methylphenyl)methyl]-5-(trifluoromethyl)pyridin-2-amine
• PubChem CID: 164875848
• Molecular Formula: C22H20BrF3N2O
• Molecular Weight: 465.31 g/mol
• Exact Mass: 464.07
• IUPAC Name: 6-bromo-N-[(4-methoxyphenyl)methyl]-N-[(4-methylphenyl)methyl]-5-(trifluoromethyl)pyridin-2-amine
• SMILES: COc1ccc(CN(Cc2ccc(C)cc2)c2ccc(C(F)(F)F)c(Br)n2)cc1
• InChI: InChI=1S/C22H20BrF3N2O/c1-15-3-5-16(6-4-15)13-28(14-17-7-9-18(29-2)10-8-17)20-12-11-19(21(23)27-20)22(24,25)26/h3-12H,13-14H2,1-2H3
• InChIKey: AUURIIUUCVTHHO-UHFFFAOYSA-N
• XLogP: 6.39
• TPSA: 25.36 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.31
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-bromo-N-[(4-methoxyphenyl)methyl]-N-[(4-methylphenyl)methyl]-5-(trifluoromethyl)pyridin-2-amine?

The IUPAC name of 6-bromo-N-[(4-methoxyphenyl)methyl]-N-[(4-methylphenyl)methyl]-5-(trifluoromethyl)pyridin-2-amine (CID 164875848) is 6-bromo-N-[(4-methoxyphenyl)methyl]-N-[(4-methylphenyl)methyl]-5-(trifluoromethyl)pyridin-2-amine.

What is the SMILES notation for 6-bromo-N-[(4-methoxyphenyl)methyl]-N-[(4-methylphenyl)methyl]-5-(trifluoromethyl)pyridin-2-amine?

The canonical SMILES for 6-bromo-N-[(4-methoxyphenyl)methyl]-N-[(4-methylphenyl)methyl]-5-(trifluoromethyl)pyridin-2-amine is COc1ccc(CN(Cc2ccc(C)cc2)c2ccc(C(F)(F)F)c(Br)n2)cc1.

What is the InChIKey of 6-bromo-N-[(4-methoxyphenyl)methyl]-N-[(4-methylphenyl)methyl]-5-(trifluoromethyl)pyridin-2-amine?

The InChIKey is AUURIIUUCVTHHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20BrF3N2O/c1-15-3-5-16(6-4-15)13-28(14-17-7-9-18(29-2)10-8-17)20-12-11-19(21(23)27-20)22(24,25)26/h3-12H,13-14H2,1-2H3.

What are the key properties of 6-bromo-N-[(4-methoxyphenyl)methyl]-N-[(4-methylphenyl)methyl]-5-(trifluoromethyl)pyridin-2-amine?

6-bromo-N-[(4-methoxyphenyl)methyl]-N-[(4-methylphenyl)methyl]-5-(trifluoromethyl)pyridin-2-amine has a molecular weight of 465.31 g/mol, XLogP of 6.39, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-N-[(4-methoxyphenyl)methyl]-N-[(4-methylphenyl)methyl]-5-(trifluoromethyl)pyridin-2-amine is sourced from PubChem (CID 164875848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).