2-[2-(1-amino-3-iminoprop-1-en-2-yl)-4,6-bis(trifluoromethyl)phenyl]-N-(4-fluorophenyl)-N-methylacetamide

C20H16F7N3O — CID 171837570

About 2-[2-(1-amino-3-iminoprop-1-en-2-yl)-4,6-bis(trifluoromethyl)phenyl]-N-(4-fluorophenyl)-N-methylacetamide

2-[2-(1-amino-3-iminoprop-1-en-2-yl)-4,6-bis(trifluoromethyl)phenyl]-N-(4-fluorophenyl)-N-methylacetamide (PubChem CID 171837570) has the molecular formula C20H16F7N3O and a molecular weight of 447.35 g/mol. Its IUPAC name is 2-[2-(1-amino-3-iminoprop-1-en-2-yl)-4,6-bis(trifluoromethyl)phenyl]-N-(4-fluorophenyl)-N-methylacetamide.

Molecular Properties

• Compound Name: 2-[2-(1-amino-3-iminoprop-1-en-2-yl)-4,6-bis(trifluoromethyl)phenyl]-N-(4-fluorophenyl)-N-methylacetamide
• PubChem CID: 171837570
• Molecular Formula: C20H16F7N3O
• Molecular Weight: 447.35 g/mol
• Exact Mass: 447.12
• IUPAC Name: 2-[2-(1-amino-3-iminoprop-1-en-2-yl)-4,6-bis(trifluoromethyl)phenyl]-N-(4-fluorophenyl)-N-methylacetamide
• SMILES: [H]/N=C/C(=CN)c1cc(C(F)(F)F)cc(C(F)(F)F)c1CC(=O)N(C)c1ccc(F)cc1
• InChI: InChI=1S/C20H16F7N3O/c1-30(14-4-2-13(21)3-5-14)18(31)8-16-15(11(9-28)10-29)6-12(19(22,23)24)7-17(16)20(25,26)27/h2-7,9-10,28H,8,29H2,1H3/b11-10?,28-9+
• InChIKey: WZLJXSGAUBHFIY-LJOGCSIDSA-N
• XLogP: 5.02
• TPSA: 70.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	447.35
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-amino-3-iminoprop-1-en-2-yl)-4,6-bis(trifluoromethyl)phenyl]-N-(4-fluorophenyl)-N-methylacetamide?

The IUPAC name of 2-[2-(1-amino-3-iminoprop-1-en-2-yl)-4,6-bis(trifluoromethyl)phenyl]-N-(4-fluorophenyl)-N-methylacetamide (CID 171837570) is 2-[2-(1-amino-3-iminoprop-1-en-2-yl)-4,6-bis(trifluoromethyl)phenyl]-N-(4-fluorophenyl)-N-methylacetamide.

What is the SMILES notation for 2-[2-(1-amino-3-iminoprop-1-en-2-yl)-4,6-bis(trifluoromethyl)phenyl]-N-(4-fluorophenyl)-N-methylacetamide?

The canonical SMILES for 2-[2-(1-amino-3-iminoprop-1-en-2-yl)-4,6-bis(trifluoromethyl)phenyl]-N-(4-fluorophenyl)-N-methylacetamide is [H]/N=C/C(=CN)c1cc(C(F)(F)F)cc(C(F)(F)F)c1CC(=O)N(C)c1ccc(F)cc1.

What is the InChIKey of 2-[2-(1-amino-3-iminoprop-1-en-2-yl)-4,6-bis(trifluoromethyl)phenyl]-N-(4-fluorophenyl)-N-methylacetamide?

The InChIKey is WZLJXSGAUBHFIY-LJOGCSIDSA-N. The full InChI is InChI=1S/C20H16F7N3O/c1-30(14-4-2-13(21)3-5-14)18(31)8-16-15(11(9-28)10-29)6-12(19(22,23)24)7-17(16)20(25,26)27/h2-7,9-10,28H,8,29H2,1H3/b11-10?,28-9+.

What are the key properties of 2-[2-(1-amino-3-iminoprop-1-en-2-yl)-4,6-bis(trifluoromethyl)phenyl]-N-(4-fluorophenyl)-N-methylacetamide?

2-[2-(1-amino-3-iminoprop-1-en-2-yl)-4,6-bis(trifluoromethyl)phenyl]-N-(4-fluorophenyl)-N-methylacetamide has a molecular weight of 447.35 g/mol, XLogP of 5.02, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(1-amino-3-iminoprop-1-en-2-yl)-4,6-bis(trifluoromethyl)phenyl]-N-(4-fluorophenyl)-N-methylacetamide is sourced from PubChem (CID 171837570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).