N-[(3E)-4-fluorohexa-1,3,5-trien-3-yl]propan-2-imine

C₉H₁₂FN — CID 155050623

About N-[(3E)-4-fluorohexa-1,3,5-trien-3-yl]propan-2-imine

N-[(3E)-4-fluorohexa-1,3,5-trien-3-yl]propan-2-imine (PubChem CID 155050623) has the molecular formula C₉H₁₂FN and a molecular weight of 153.20 g/mol. Its IUPAC name is N-[(3E)-4-fluorohexa-1,3,5-trien-3-yl]propan-2-imine.

Molecular Properties

• Compound Name: N-[(3E)-4-fluorohexa-1,3,5-trien-3-yl]propan-2-imine
• PubChem CID: 155050623
• Molecular Formula: C₉H₁₂FN
• Molecular Weight: 153.20 g/mol
• Exact Mass: 153.10
• IUPAC Name: N-[(3E)-4-fluorohexa-1,3,5-trien-3-yl]propan-2-imine
• SMILES: C=C/C(F)=C(/C=C)N=C(C)C
• InChI: InChI=1S/C9H12FN/c1-5-8(10)9(6-2)11-7(3)4/h5-6H,1-2H2,3-4H3/b9-8+
• InChIKey: YLCDJKMIWJLHTR-CMDGGOBGSA-N
• XLogP: 3.02
• TPSA: 12.36 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 11
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	153.20
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(3E)-4-fluorohexa-1,3,5-trien-3-yl]propan-2-imine?

The IUPAC name of N-[(3E)-4-fluorohexa-1,3,5-trien-3-yl]propan-2-imine (CID 155050623) is N-[(3E)-4-fluorohexa-1,3,5-trien-3-yl]propan-2-imine.

What is the SMILES notation for N-[(3E)-4-fluorohexa-1,3,5-trien-3-yl]propan-2-imine?

The canonical SMILES for N-[(3E)-4-fluorohexa-1,3,5-trien-3-yl]propan-2-imine is C=C/C(F)=C(/C=C)N=C(C)C.

What is the InChIKey of N-[(3E)-4-fluorohexa-1,3,5-trien-3-yl]propan-2-imine?

The InChIKey is YLCDJKMIWJLHTR-CMDGGOBGSA-N. The full InChI is InChI=1S/C9H12FN/c1-5-8(10)9(6-2)11-7(3)4/h5-6H,1-2H2,3-4H3/b9-8+.

What are the key properties of N-[(3E)-4-fluorohexa-1,3,5-trien-3-yl]propan-2-imine?

N-[(3E)-4-fluorohexa-1,3,5-trien-3-yl]propan-2-imine has a molecular weight of 153.20 g/mol, XLogP of 3.02, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3E)-4-fluorohexa-1,3,5-trien-3-yl]propan-2-imine is sourced from PubChem (CID 155050623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155050623 — identifiers, structure, computed properties (public domain)

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