2,2,3,3,4,4,4-heptafluoro-N-[(E)-[3-methyl-2-(pyrrolidine-1-carbonyl)-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]butanamide

C18H18F7N3O3 — CID 19160990

About 2,2,3,3,4,4,4-heptafluoro-N-[(E)-[3-methyl-2-(pyrrolidine-1-carbonyl)-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]butanamide

2,2,3,3,4,4,4-heptafluoro-N-[(E)-[3-methyl-2-(pyrrolidine-1-carbonyl)-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]butanamide (PubChem CID 19160990) has the molecular formula C18H18F7N3O3 and a molecular weight of 457.35 g/mol. Its IUPAC name is 2,2,3,3,4,4,4-heptafluoro-N-[(E)-[3-methyl-2-(pyrrolidine-1-carbonyl)-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]butanamide.

Molecular Properties

• Compound Name: 2,2,3,3,4,4,4-heptafluoro-N-[(E)-[3-methyl-2-(pyrrolidine-1-carbonyl)-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]butanamide
• PubChem CID: 19160990
• Molecular Formula: C18H18F7N3O3
• Molecular Weight: 457.35 g/mol
• Exact Mass: 457.12
• IUPAC Name: 2,2,3,3,4,4,4-heptafluoro-N-[(E)-[3-methyl-2-(pyrrolidine-1-carbonyl)-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]butanamide
• SMILES: Cc1c(C(=O)N2CCCC2)oc2c1/C(=N/NC(=O)C(F)(F)C(F)(F)C(F)(F)F)CCC2
• InChI: InChI=1S/C18H18F7N3O3/c1-9-12-10(26-27-15(30)16(19,20)17(21,22)18(23,24)25)5-4-6-11(12)31-13(9)14(29)28-7-2-3-8-28/h2-8H2,1H3,(H,27,30)/b26-10+
• InChIKey: SOPADIQPJVERGU-NSKAYECMSA-N
• XLogP: 3.81
• TPSA: 74.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	457.35
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,2,3,3,4,4,4-heptafluoro-N-[(E)-[3-methyl-2-(pyrrolidine-1-carbonyl)-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]butanamide?

The IUPAC name of 2,2,3,3,4,4,4-heptafluoro-N-[(E)-[3-methyl-2-(pyrrolidine-1-carbonyl)-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]butanamide (CID 19160990) is 2,2,3,3,4,4,4-heptafluoro-N-[(E)-[3-methyl-2-(pyrrolidine-1-carbonyl)-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]butanamide.

What is the SMILES notation for 2,2,3,3,4,4,4-heptafluoro-N-[(E)-[3-methyl-2-(pyrrolidine-1-carbonyl)-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]butanamide?

The canonical SMILES for 2,2,3,3,4,4,4-heptafluoro-N-[(E)-[3-methyl-2-(pyrrolidine-1-carbonyl)-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]butanamide is Cc1c(C(=O)N2CCCC2)oc2c1/C(=N/NC(=O)C(F)(F)C(F)(F)C(F)(F)F)CCC2.

What is the InChIKey of 2,2,3,3,4,4,4-heptafluoro-N-[(E)-[3-methyl-2-(pyrrolidine-1-carbonyl)-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]butanamide?

The InChIKey is SOPADIQPJVERGU-NSKAYECMSA-N. The full InChI is InChI=1S/C18H18F7N3O3/c1-9-12-10(26-27-15(30)16(19,20)17(21,22)18(23,24)25)5-4-6-11(12)31-13(9)14(29)28-7-2-3-8-28/h2-8H2,1H3,(H,27,30)/b26-10+.

What are the key properties of 2,2,3,3,4,4,4-heptafluoro-N-[(E)-[3-methyl-2-(pyrrolidine-1-carbonyl)-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]butanamide?

2,2,3,3,4,4,4-heptafluoro-N-[(E)-[3-methyl-2-(pyrrolidine-1-carbonyl)-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]butanamide has a molecular weight of 457.35 g/mol, XLogP of 3.81, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2,3,3,4,4,4-heptafluoro-N-[(E)-[3-methyl-2-(pyrrolidine-1-carbonyl)-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]butanamide is sourced from PubChem (CID 19160990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).