N-(aminomethylidene)-N'-[4-[3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]ethanimidamide

C19H16Cl2F3N3 — CID 123615633

About N-(aminomethylidene)-N'-[4-[3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]ethanimidamide

N-(aminomethylidene)-N'-[4-[3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]ethanimidamide (PubChem CID 123615633) has the molecular formula C19H16Cl2F3N3 and a molecular weight of 414.26 g/mol. Its IUPAC name is N-(aminomethylidene)-N'-[4-[3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]ethanimidamide.

Molecular Properties

• Compound Name: N-(aminomethylidene)-N'-[4-[3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]ethanimidamide
• PubChem CID: 123615633
• Molecular Formula: C19H16Cl2F3N3
• Molecular Weight: 414.26 g/mol
• Exact Mass: 413.07
• IUPAC Name: N-(aminomethylidene)-N'-[4-[3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]ethanimidamide
• SMILES: CC(/N=C/N)=N\c1ccc(C=CC(c2cc(Cl)cc(Cl)c2)C(F)(F)F)cc1
• InChI: InChI=1S/C19H16Cl2F3N3/c1-12(26-11-25)27-17-5-2-13(3-6-17)4-7-18(19(22,23)24)14-8-15(20)10-16(21)9-14/h2-11,18H,1H3,(H2,25,26,27)
• InChIKey: AHQASRCHWAAFII-UHFFFAOYSA-N
• XLogP: 6.39
• TPSA: 50.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	414.26
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	1

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-[3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]ethanimidamide?

The IUPAC name of N-(aminomethylidene)-N'-[4-[3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]ethanimidamide (CID 123615633) is N-(aminomethylidene)-N'-[4-[3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]ethanimidamide.

What is the SMILES notation for N-(aminomethylidene)-N'-[4-[3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]ethanimidamide?

The canonical SMILES for N-(aminomethylidene)-N'-[4-[3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]ethanimidamide is CC(/N=C/N)=N\c1ccc(C=CC(c2cc(Cl)cc(Cl)c2)C(F)(F)F)cc1.

What is the InChIKey of N-(aminomethylidene)-N'-[4-[3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]ethanimidamide?

The InChIKey is AHQASRCHWAAFII-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16Cl2F3N3/c1-12(26-11-25)27-17-5-2-13(3-6-17)4-7-18(19(22,23)24)14-8-15(20)10-16(21)9-14/h2-11,18H,1H3,(H2,25,26,27).

What are the key properties of N-(aminomethylidene)-N'-[4-[3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]ethanimidamide?

N-(aminomethylidene)-N'-[4-[3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]ethanimidamide has a molecular weight of 414.26 g/mol, XLogP of 6.39, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for N-(aminomethylidene)-N'-[4-[3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]ethanimidamide is sourced from PubChem (CID 123615633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).