1-N'-[(2E,3E,5E)-3,5-difluoro-2-propylidenehepta-3,5-dienyl]ethene-1,1-diamine

C₁₂H₁₈F₂N₂ — CID 155728285

About 1-N'-[(2E,3E,5E)-3,5-difluoro-2-propylidenehepta-3,5-dienyl]ethene-1,1-diamine

1-N'-[(2E,3E,5E)-3,5-difluoro-2-propylidenehepta-3,5-dienyl]ethene-1,1-diamine (PubChem CID 155728285) has the molecular formula C₁₂H₁₈F₂N₂ and a molecular weight of 228.29 g/mol. Its IUPAC name is 1-N'-[(2E,3E,5E)-3,5-difluoro-2-propylidenehepta-3,5-dienyl]ethene-1,1-diamine.

Molecular Properties

• Compound Name: 1-N'-[(2E,3E,5E)-3,5-difluoro-2-propylidenehepta-3,5-dienyl]ethene-1,1-diamine
• PubChem CID: 155728285
• Molecular Formula: C₁₂H₁₈F₂N₂
• Molecular Weight: 228.29 g/mol
• Exact Mass: 228.14
• IUPAC Name: 1-N'-[(2E,3E,5E)-3,5-difluoro-2-propylidenehepta-3,5-dienyl]ethene-1,1-diamine
• SMILES: C=C(N)NCC(=C\CC)/C(F)=C\C(F)=C/C
• InChI: InChI=1S/C12H18F2N2/c1-4-6-10(8-16-9(3)15)12(14)7-11(13)5-2/h5-7,16H,3-4,8,15H2,1-2H3/b10-6+,11-5+,12-7+
• InChIKey: GEDHZDZZSTXXTD-CZXLTDDPSA-N
• XLogP: 3.07
• TPSA: 38.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 16
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	228.29
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-N'-[(2E,3E,5E)-3,5-difluoro-2-propylidenehepta-3,5-dienyl]ethene-1,1-diamine?

The IUPAC name of 1-N'-[(2E,3E,5E)-3,5-difluoro-2-propylidenehepta-3,5-dienyl]ethene-1,1-diamine (CID 155728285) is 1-N'-[(2E,3E,5E)-3,5-difluoro-2-propylidenehepta-3,5-dienyl]ethene-1,1-diamine.

What is the SMILES notation for 1-N'-[(2E,3E,5E)-3,5-difluoro-2-propylidenehepta-3,5-dienyl]ethene-1,1-diamine?

The canonical SMILES for 1-N'-[(2E,3E,5E)-3,5-difluoro-2-propylidenehepta-3,5-dienyl]ethene-1,1-diamine is C=C(N)NCC(=C\CC)/C(F)=C\C(F)=C/C.

What is the InChIKey of 1-N'-[(2E,3E,5E)-3,5-difluoro-2-propylidenehepta-3,5-dienyl]ethene-1,1-diamine?

The InChIKey is GEDHZDZZSTXXTD-CZXLTDDPSA-N. The full InChI is InChI=1S/C12H18F2N2/c1-4-6-10(8-16-9(3)15)12(14)7-11(13)5-2/h5-7,16H,3-4,8,15H2,1-2H3/b10-6+,11-5+,12-7+.

What are the key properties of 1-N'-[(2E,3E,5E)-3,5-difluoro-2-propylidenehepta-3,5-dienyl]ethene-1,1-diamine?

1-N'-[(2E,3E,5E)-3,5-difluoro-2-propylidenehepta-3,5-dienyl]ethene-1,1-diamine has a molecular weight of 228.29 g/mol, XLogP of 3.07, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N'-[(2E,3E,5E)-3,5-difluoro-2-propylidenehepta-3,5-dienyl]ethene-1,1-diamine is sourced from PubChem (CID 155728285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155728285 — identifiers, structure, computed properties (public domain)

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