2-cyano-3-[5-(2,6-dichlorophenyl)furan-2-yl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide

C21H11Cl2F3N2O2 — CID 3444673

About 2-cyano-3-[5-(2,6-dichlorophenyl)furan-2-yl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide

2-cyano-3-[5-(2,6-dichlorophenyl)furan-2-yl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide (PubChem CID 3444673) has the molecular formula C21H11Cl2F3N2O2 and a molecular weight of 451.23 g/mol. Its IUPAC name is 2-cyano-3-[5-(2,6-dichlorophenyl)furan-2-yl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: 2-cyano-3-[5-(2,6-dichlorophenyl)furan-2-yl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
• PubChem CID: 3444673
• Molecular Formula: C21H11Cl2F3N2O2
• Molecular Weight: 451.23 g/mol
• Exact Mass: 450.01
• IUPAC Name: 2-cyano-3-[5-(2,6-dichlorophenyl)furan-2-yl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
• SMILES: N#CC(=Cc1ccc(-c2c(Cl)cccc2Cl)o1)C(=O)Nc1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C21H11Cl2F3N2O2/c22-16-5-2-6-17(23)19(16)18-8-7-15(30-18)9-12(11-27)20(29)28-14-4-1-3-13(10-14)21(24,25)26/h1-10H,(H,28,29)
• InChIKey: RGIRMHJGGKONAA-UHFFFAOYSA-N
• XLogP: 6.82
• TPSA: 66.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	451.23
LogP ≤ 5	6.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-[5-(2,6-dichlorophenyl)furan-2-yl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide?

The IUPAC name of 2-cyano-3-[5-(2,6-dichlorophenyl)furan-2-yl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide (CID 3444673) is 2-cyano-3-[5-(2,6-dichlorophenyl)furan-2-yl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide.

What is the SMILES notation for 2-cyano-3-[5-(2,6-dichlorophenyl)furan-2-yl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide?

The canonical SMILES for 2-cyano-3-[5-(2,6-dichlorophenyl)furan-2-yl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide is N#CC(=Cc1ccc(-c2c(Cl)cccc2Cl)o1)C(=O)Nc1cccc(C(F)(F)F)c1.

What is the InChIKey of 2-cyano-3-[5-(2,6-dichlorophenyl)furan-2-yl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide?

The InChIKey is RGIRMHJGGKONAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H11Cl2F3N2O2/c22-16-5-2-6-17(23)19(16)18-8-7-15(30-18)9-12(11-27)20(29)28-14-4-1-3-13(10-14)21(24,25)26/h1-10H,(H,28,29).

What are the key properties of 2-cyano-3-[5-(2,6-dichlorophenyl)furan-2-yl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide?

2-cyano-3-[5-(2,6-dichlorophenyl)furan-2-yl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide has a molecular weight of 451.23 g/mol, XLogP of 6.82, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyano-3-[5-(2,6-dichlorophenyl)furan-2-yl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 3444673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).