4-[(3E,5E)-6-fluorohepta-1,3,5-trien-4-yl]piperazine-1-carbaldehyde

C₁₂H₁₇FN₂O — CID 155749526

About 4-[(3E,5E)-6-fluorohepta-1,3,5-trien-4-yl]piperazine-1-carbaldehyde

4-[(3E,5E)-6-fluorohepta-1,3,5-trien-4-yl]piperazine-1-carbaldehyde (PubChem CID 155749526) has the molecular formula C₁₂H₁₇FN₂O and a molecular weight of 224.28 g/mol. Its IUPAC name is 4-[(3E,5E)-6-fluorohepta-1,3,5-trien-4-yl]piperazine-1-carbaldehyde.

Molecular Properties

• Compound Name: 4-[(3E,5E)-6-fluorohepta-1,3,5-trien-4-yl]piperazine-1-carbaldehyde
• PubChem CID: 155749526
• Molecular Formula: C₁₂H₁₇FN₂O
• Molecular Weight: 224.28 g/mol
• Exact Mass: 224.13
• IUPAC Name: 4-[(3E,5E)-6-fluorohepta-1,3,5-trien-4-yl]piperazine-1-carbaldehyde
• SMILES: C=C/C=C(\C=C(/C)F)N1CCN(C=O)CC1
• InChI: InChI=1S/C12H17FN2O/c1-3-4-12(9-11(2)13)15-7-5-14(10-16)6-8-15/h3-4,9-10H,1,5-8H2,2H3/b11-9+,12-4+
• InChIKey: ZSSCSPWYAWAXCI-NQGRXLCKSA-N
• XLogP: 1.70
• TPSA: 23.55 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 16
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	224.28
LogP ≤ 5	1.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(3E,5E)-6-fluorohepta-1,3,5-trien-4-yl]piperazine-1-carbaldehyde?

The IUPAC name of 4-[(3E,5E)-6-fluorohepta-1,3,5-trien-4-yl]piperazine-1-carbaldehyde (CID 155749526) is 4-[(3E,5E)-6-fluorohepta-1,3,5-trien-4-yl]piperazine-1-carbaldehyde.

What is the SMILES notation for 4-[(3E,5E)-6-fluorohepta-1,3,5-trien-4-yl]piperazine-1-carbaldehyde?

The canonical SMILES for 4-[(3E,5E)-6-fluorohepta-1,3,5-trien-4-yl]piperazine-1-carbaldehyde is C=C/C=C(\C=C(/C)F)N1CCN(C=O)CC1.

What is the InChIKey of 4-[(3E,5E)-6-fluorohepta-1,3,5-trien-4-yl]piperazine-1-carbaldehyde?

The InChIKey is ZSSCSPWYAWAXCI-NQGRXLCKSA-N. The full InChI is InChI=1S/C12H17FN2O/c1-3-4-12(9-11(2)13)15-7-5-14(10-16)6-8-15/h3-4,9-10H,1,5-8H2,2H3/b11-9+,12-4+.

What are the key properties of 4-[(3E,5E)-6-fluorohepta-1,3,5-trien-4-yl]piperazine-1-carbaldehyde?

4-[(3E,5E)-6-fluorohepta-1,3,5-trien-4-yl]piperazine-1-carbaldehyde has a molecular weight of 224.28 g/mol, XLogP of 1.70, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3E,5E)-6-fluorohepta-1,3,5-trien-4-yl]piperazine-1-carbaldehyde is sourced from PubChem (CID 155749526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155749526 — identifiers, structure, computed properties (public domain)

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