4-[[5-[(E)-2-cyanoethenyl]furan-2-yl]methyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile

C18H11F6N3O — CID 87627126

About 4-[[5-[(E)-2-cyanoethenyl]furan-2-yl]methyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile

4-[[5-[(E)-2-cyanoethenyl]furan-2-yl]methyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile (PubChem CID 87627126) has the molecular formula C18H11F6N3O and a molecular weight of 399.29 g/mol. Its IUPAC name is 4-[[5-[(E)-2-cyanoethenyl]furan-2-yl]methyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

• Compound Name: 4-[[5-[(E)-2-cyanoethenyl]furan-2-yl]methyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile
• PubChem CID: 87627126
• Molecular Formula: C18H11F6N3O
• Molecular Weight: 399.29 g/mol
• Exact Mass: 399.08
• IUPAC Name: 4-[[5-[(E)-2-cyanoethenyl]furan-2-yl]methyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile
• SMILES: N#C/C=C/c1ccc(CN(CC(F)(F)F)c2ccc(C#N)c(C(F)(F)F)c2)o1
• InChI: InChI=1S/C18H11F6N3O/c19-17(20,21)11-27(10-15-6-5-14(28-15)2-1-7-25)13-4-3-12(9-26)16(8-13)18(22,23)24/h1-6,8H,10-11H2/b2-1+
• InChIKey: DEZCCXSVUJGAJR-OWOJBTEDSA-N
• XLogP: 5.28
• TPSA: 63.96 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	399.29
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[(E)-2-cyanoethenyl]furan-2-yl]methyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile?

The IUPAC name of 4-[[5-[(E)-2-cyanoethenyl]furan-2-yl]methyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile (CID 87627126) is 4-[[5-[(E)-2-cyanoethenyl]furan-2-yl]methyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile.

What is the SMILES notation for 4-[[5-[(E)-2-cyanoethenyl]furan-2-yl]methyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile?

The canonical SMILES for 4-[[5-[(E)-2-cyanoethenyl]furan-2-yl]methyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile is N#C/C=C/c1ccc(CN(CC(F)(F)F)c2ccc(C#N)c(C(F)(F)F)c2)o1.

What is the InChIKey of 4-[[5-[(E)-2-cyanoethenyl]furan-2-yl]methyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile?

The InChIKey is DEZCCXSVUJGAJR-OWOJBTEDSA-N. The full InChI is InChI=1S/C18H11F6N3O/c19-17(20,21)11-27(10-15-6-5-14(28-15)2-1-7-25)13-4-3-12(9-26)16(8-13)18(22,23)24/h1-6,8H,10-11H2/b2-1+.

What are the key properties of 4-[[5-[(E)-2-cyanoethenyl]furan-2-yl]methyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile?

4-[[5-[(E)-2-cyanoethenyl]furan-2-yl]methyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile has a molecular weight of 399.29 g/mol, XLogP of 5.28, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-[(E)-2-cyanoethenyl]furan-2-yl]methyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 87627126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).