N-[(E)-[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine

C18H18F7N3 — CID 126037561

About N-[(E)-[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine

N-[(E)-[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine (PubChem CID 126037561) has the molecular formula C18H18F7N3 and a molecular weight of 409.35 g/mol. Its IUPAC name is N-[(E)-[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine.

Molecular Properties

• Compound Name: N-[(E)-[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine
• PubChem CID: 126037561
• Molecular Formula: C18H18F7N3
• Molecular Weight: 409.35 g/mol
• Exact Mass: 409.14
• IUPAC Name: N-[(E)-[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine
• SMILES: CCc1ccc(-n2c(C)cc(/C=N/NC(F)(F)C(F)(F)C(F)(F)F)c2C)cc1
• InChI: InChI=1S/C18H18F7N3/c1-4-13-5-7-15(8-6-13)28-11(2)9-14(12(28)3)10-26-27-18(24,25)16(19,20)17(21,22)23/h5-10,27H,4H2,1-3H3/b26-10+
• InChIKey: IXIHPYXNMUFJKM-NSKAYECMSA-N
• XLogP: 5.37
• TPSA: 29.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	409.35
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', '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 N-[(E)-[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine?

The IUPAC name of N-[(E)-[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine (CID 126037561) is N-[(E)-[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine.

What is the SMILES notation for N-[(E)-[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine?

The canonical SMILES for N-[(E)-[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine is CCc1ccc(-n2c(C)cc(/C=N/NC(F)(F)C(F)(F)C(F)(F)F)c2C)cc1.

What is the InChIKey of N-[(E)-[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine?

The InChIKey is IXIHPYXNMUFJKM-NSKAYECMSA-N. The full InChI is InChI=1S/C18H18F7N3/c1-4-13-5-7-15(8-6-13)28-11(2)9-14(12(28)3)10-26-27-18(24,25)16(19,20)17(21,22)23/h5-10,27H,4H2,1-3H3/b26-10+.

What are the key properties of N-[(E)-[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine?

N-[(E)-[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine has a molecular weight of 409.35 g/mol, XLogP of 5.37, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine is sourced from PubChem (CID 126037561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).