N-[(E)-[1-[5-[(E)-[ethyl(phenyl)hydrazinylidene]methyl]-1-benzofuran-2-yl]-3,3,3-trifluoropropylidene]amino]-N-methylaniline

C27H25F3N4O — CID 20641041

About N-[(E)-[1-[5-[(E)-[ethyl(phenyl)hydrazinylidene]methyl]-1-benzofuran-2-yl]-3,3,3-trifluoropropylidene]amino]-N-methylaniline

N-[(E)-[1-[5-[(E)-[ethyl(phenyl)hydrazinylidene]methyl]-1-benzofuran-2-yl]-3,3,3-trifluoropropylidene]amino]-N-methylaniline (PubChem CID 20641041) has the molecular formula C27H25F3N4O and a molecular weight of 478.52 g/mol. Its IUPAC name is N-[(E)-[1-[5-[(E)-[ethyl(phenyl)hydrazinylidene]methyl]-1-benzofuran-2-yl]-3,3,3-trifluoropropylidene]amino]-N-methylaniline.

Molecular Properties

• Compound Name: N-[(E)-[1-[5-[(E)-[ethyl(phenyl)hydrazinylidene]methyl]-1-benzofuran-2-yl]-3,3,3-trifluoropropylidene]amino]-N-methylaniline
• PubChem CID: 20641041
• Molecular Formula: C27H25F3N4O
• Molecular Weight: 478.52 g/mol
• Exact Mass: 478.20
• IUPAC Name: N-[(E)-[1-[5-[(E)-[ethyl(phenyl)hydrazinylidene]methyl]-1-benzofuran-2-yl]-3,3,3-trifluoropropylidene]amino]-N-methylaniline
• SMILES: CCN(/N=C/c1ccc2oc(/C(CC(F)(F)F)=N/N(C)c3ccccc3)cc2c1)c1ccccc1
• InChI: InChI=1S/C27H25F3N4O/c1-3-34(23-12-8-5-9-13-23)31-19-20-14-15-25-21(16-20)17-26(35-25)24(18-27(28,29)30)32-33(2)22-10-6-4-7-11-22/h4-17,19H,3,18H2,1-2H3/b31-19+,32-24+
• InChIKey: NQWHJAGAYPARGD-SUCYDSBISA-N
• XLogP: 7.09
• TPSA: 44.34 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.52
LogP ≤ 5	7.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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-[(E)-[1-[5-[(E)-[ethyl(phenyl)hydrazinylidene]methyl]-1-benzofuran-2-yl]-3,3,3-trifluoropropylidene]amino]-N-methylaniline?

The IUPAC name of N-[(E)-[1-[5-[(E)-[ethyl(phenyl)hydrazinylidene]methyl]-1-benzofuran-2-yl]-3,3,3-trifluoropropylidene]amino]-N-methylaniline (CID 20641041) is N-[(E)-[1-[5-[(E)-[ethyl(phenyl)hydrazinylidene]methyl]-1-benzofuran-2-yl]-3,3,3-trifluoropropylidene]amino]-N-methylaniline.

What is the SMILES notation for N-[(E)-[1-[5-[(E)-[ethyl(phenyl)hydrazinylidene]methyl]-1-benzofuran-2-yl]-3,3,3-trifluoropropylidene]amino]-N-methylaniline?

The canonical SMILES for N-[(E)-[1-[5-[(E)-[ethyl(phenyl)hydrazinylidene]methyl]-1-benzofuran-2-yl]-3,3,3-trifluoropropylidene]amino]-N-methylaniline is CCN(/N=C/c1ccc2oc(/C(CC(F)(F)F)=N/N(C)c3ccccc3)cc2c1)c1ccccc1.

What is the InChIKey of N-[(E)-[1-[5-[(E)-[ethyl(phenyl)hydrazinylidene]methyl]-1-benzofuran-2-yl]-3,3,3-trifluoropropylidene]amino]-N-methylaniline?

The InChIKey is NQWHJAGAYPARGD-SUCYDSBISA-N. The full InChI is InChI=1S/C27H25F3N4O/c1-3-34(23-12-8-5-9-13-23)31-19-20-14-15-25-21(16-20)17-26(35-25)24(18-27(28,29)30)32-33(2)22-10-6-4-7-11-22/h4-17,19H,3,18H2,1-2H3/b31-19+,32-24+.

What are the key properties of N-[(E)-[1-[5-[(E)-[ethyl(phenyl)hydrazinylidene]methyl]-1-benzofuran-2-yl]-3,3,3-trifluoropropylidene]amino]-N-methylaniline?

N-[(E)-[1-[5-[(E)-[ethyl(phenyl)hydrazinylidene]methyl]-1-benzofuran-2-yl]-3,3,3-trifluoropropylidene]amino]-N-methylaniline has a molecular weight of 478.52 g/mol, XLogP of 7.09, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-[1-[5-[(E)-[ethyl(phenyl)hydrazinylidene]methyl]-1-benzofuran-2-yl]-3,3,3-trifluoropropylidene]amino]-N-methylaniline is sourced from PubChem (CID 20641041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).