N-[(Z)-[2-[(4-bromophenyl)methoxy]naphthalen-1-yl]methylideneamino]-5-(trifluoromethyl)pyridin-2-amine

C24H17BrF3N3O — CID 126110455

About N-[(Z)-[2-[(4-bromophenyl)methoxy]naphthalen-1-yl]methylideneamino]-5-(trifluoromethyl)pyridin-2-amine

N-[(Z)-[2-[(4-bromophenyl)methoxy]naphthalen-1-yl]methylideneamino]-5-(trifluoromethyl)pyridin-2-amine (PubChem CID 126110455) has the molecular formula C24H17BrF3N3O and a molecular weight of 500.32 g/mol. Its IUPAC name is N-[(Z)-[2-[(4-bromophenyl)methoxy]naphthalen-1-yl]methylideneamino]-5-(trifluoromethyl)pyridin-2-amine.

Molecular Properties

• Compound Name: N-[(Z)-[2-[(4-bromophenyl)methoxy]naphthalen-1-yl]methylideneamino]-5-(trifluoromethyl)pyridin-2-amine
• PubChem CID: 126110455
• Molecular Formula: C24H17BrF3N3O
• Molecular Weight: 500.32 g/mol
• Exact Mass: 499.05
• IUPAC Name: N-[(Z)-[2-[(4-bromophenyl)methoxy]naphthalen-1-yl]methylideneamino]-5-(trifluoromethyl)pyridin-2-amine
• SMILES: FC(F)(F)c1ccc(N/N=C\c2c(OCc3ccc(Br)cc3)ccc3ccccc23)nc1
• InChI: InChI=1S/C24H17BrF3N3O/c25-19-9-5-16(6-10-19)15-32-22-11-7-17-3-1-2-4-20(17)21(22)14-30-31-23-12-8-18(13-29-23)24(26,27)28/h1-14H,15H2,(H,29,31)/b30-14-
• InChIKey: DVPDNFKKOMXJAV-CPDSRJINSA-N
• XLogP: 7.04
• TPSA: 46.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.32
LogP ≤ 5	7.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[2-[(4-bromophenyl)methoxy]naphthalen-1-yl]methylideneamino]-5-(trifluoromethyl)pyridin-2-amine?

The IUPAC name of N-[(Z)-[2-[(4-bromophenyl)methoxy]naphthalen-1-yl]methylideneamino]-5-(trifluoromethyl)pyridin-2-amine (CID 126110455) is N-[(Z)-[2-[(4-bromophenyl)methoxy]naphthalen-1-yl]methylideneamino]-5-(trifluoromethyl)pyridin-2-amine.

What is the SMILES notation for N-[(Z)-[2-[(4-bromophenyl)methoxy]naphthalen-1-yl]methylideneamino]-5-(trifluoromethyl)pyridin-2-amine?

The canonical SMILES for N-[(Z)-[2-[(4-bromophenyl)methoxy]naphthalen-1-yl]methylideneamino]-5-(trifluoromethyl)pyridin-2-amine is FC(F)(F)c1ccc(N/N=C\c2c(OCc3ccc(Br)cc3)ccc3ccccc23)nc1.

What is the InChIKey of N-[(Z)-[2-[(4-bromophenyl)methoxy]naphthalen-1-yl]methylideneamino]-5-(trifluoromethyl)pyridin-2-amine?

The InChIKey is DVPDNFKKOMXJAV-CPDSRJINSA-N. The full InChI is InChI=1S/C24H17BrF3N3O/c25-19-9-5-16(6-10-19)15-32-22-11-7-17-3-1-2-4-20(17)21(22)14-30-31-23-12-8-18(13-29-23)24(26,27)28/h1-14H,15H2,(H,29,31)/b30-14-.

What are the key properties of N-[(Z)-[2-[(4-bromophenyl)methoxy]naphthalen-1-yl]methylideneamino]-5-(trifluoromethyl)pyridin-2-amine?

N-[(Z)-[2-[(4-bromophenyl)methoxy]naphthalen-1-yl]methylideneamino]-5-(trifluoromethyl)pyridin-2-amine has a molecular weight of 500.32 g/mol, XLogP of 7.04, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-[2-[(4-bromophenyl)methoxy]naphthalen-1-yl]methylideneamino]-5-(trifluoromethyl)pyridin-2-amine is sourced from PubChem (CID 126110455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).