N-(aminomethylidene)-N'-[4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-pyridin-4-ylphenyl]methanimidamide

C23H17Cl2F3N4 — CID 134217870

About N-(aminomethylidene)-N'-[4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-pyridin-4-ylphenyl]methanimidamide

N-(aminomethylidene)-N'-[4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-pyridin-4-ylphenyl]methanimidamide (PubChem CID 134217870) has the molecular formula C23H17Cl2F3N4 and a molecular weight of 477.32 g/mol. Its IUPAC name is N-(aminomethylidene)-N'-[4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-pyridin-4-ylphenyl]methanimidamide.

Molecular Properties

• Compound Name: N-(aminomethylidene)-N'-[4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-pyridin-4-ylphenyl]methanimidamide
• PubChem CID: 134217870
• Molecular Formula: C23H17Cl2F3N4
• Molecular Weight: 477.32 g/mol
• Exact Mass: 476.08
• IUPAC Name: N-(aminomethylidene)-N'-[4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-pyridin-4-ylphenyl]methanimidamide
• SMILES: N/C=N/C=N/c1ccc(/C=C/C(c2cc(Cl)cc(Cl)c2)C(F)(F)F)cc1-c1ccncc1
• InChI: InChI=1S/C23H17Cl2F3N4/c24-18-10-17(11-19(25)12-18)21(23(26,27)28)3-1-15-2-4-22(32-14-31-13-29)20(9-15)16-5-7-30-8-6-16/h1-14,21H,(H2,29,31,32)/b3-1+
• InChIKey: YQFIGLVVHVWPHX-HNQUOIGGSA-N
• XLogP: 7.06
• TPSA: 63.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.32
LogP ≤ 5	7.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(aminomethylidene)-N'-[4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-pyridin-4-ylphenyl]methanimidamide?

The IUPAC name of N-(aminomethylidene)-N'-[4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-pyridin-4-ylphenyl]methanimidamide (CID 134217870) is N-(aminomethylidene)-N'-[4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-pyridin-4-ylphenyl]methanimidamide.

What is the SMILES notation for N-(aminomethylidene)-N'-[4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-pyridin-4-ylphenyl]methanimidamide?

The canonical SMILES for N-(aminomethylidene)-N'-[4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-pyridin-4-ylphenyl]methanimidamide is N/C=N/C=N/c1ccc(/C=C/C(c2cc(Cl)cc(Cl)c2)C(F)(F)F)cc1-c1ccncc1.

What is the InChIKey of N-(aminomethylidene)-N'-[4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-pyridin-4-ylphenyl]methanimidamide?

The InChIKey is YQFIGLVVHVWPHX-HNQUOIGGSA-N. The full InChI is InChI=1S/C23H17Cl2F3N4/c24-18-10-17(11-19(25)12-18)21(23(26,27)28)3-1-15-2-4-22(32-14-31-13-29)20(9-15)16-5-7-30-8-6-16/h1-14,21H,(H2,29,31,32)/b3-1+.

What are the key properties of N-(aminomethylidene)-N'-[4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-pyridin-4-ylphenyl]methanimidamide?

N-(aminomethylidene)-N'-[4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-pyridin-4-ylphenyl]methanimidamide has a molecular weight of 477.32 g/mol, XLogP of 7.06, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-(aminomethylidene)-N'-[4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-pyridin-4-ylphenyl]methanimidamide is sourced from PubChem (CID 134217870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).