3-[1-[[(1E)-buta-1,3-dienyl]amino]ethenylamino]propyl-fluorooxyphosphinic acid

C₉H₁₆FN₂O₃P — CID 145423553

About 3-[1-[[(1E)-buta-1,3-dienyl]amino]ethenylamino]propyl-fluorooxyphosphinic acid

3-[1-[[(1E)-buta-1,3-dienyl]amino]ethenylamino]propyl-fluorooxyphosphinic acid (PubChem CID 145423553) has the molecular formula C₉H₁₆FN₂O₃P and a molecular weight of 250.21 g/mol. Its IUPAC name is 3-[1-[[(1E)-buta-1,3-dienyl]amino]ethenylamino]propyl-fluorooxyphosphinic acid.

Molecular Properties

• Compound Name: 3-[1-[[(1E)-buta-1,3-dienyl]amino]ethenylamino]propyl-fluorooxyphosphinic acid
• PubChem CID: 145423553
• Molecular Formula: C₉H₁₆FN₂O₃P
• Molecular Weight: 250.21 g/mol
• Exact Mass: 250.09
• IUPAC Name: 3-[1-[[(1E)-buta-1,3-dienyl]amino]ethenylamino]propyl-fluorooxyphosphinic acid
• SMILES: C=C/C=C/NC(=C)NCCCP(=O)(O)OF
• InChI: InChI=1S/C9H16FN2O3P/c1-3-4-6-11-9(2)12-7-5-8-16(13,14)15-10/h3-4,6,11-12H,1-2,5,7-8H2,(H,13,14)/b6-4+
• InChIKey: LAMWCZXQXLFIIS-GQCTYLIASA-N
• XLogP: 1.81
• TPSA: 70.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 16
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	250.21
LogP ≤ 5	1.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[1-[[(1E)-buta-1,3-dienyl]amino]ethenylamino]propyl-fluorooxyphosphinic acid?

The IUPAC name of 3-[1-[[(1E)-buta-1,3-dienyl]amino]ethenylamino]propyl-fluorooxyphosphinic acid (CID 145423553) is 3-[1-[[(1E)-buta-1,3-dienyl]amino]ethenylamino]propyl-fluorooxyphosphinic acid.

What is the SMILES notation for 3-[1-[[(1E)-buta-1,3-dienyl]amino]ethenylamino]propyl-fluorooxyphosphinic acid?

The canonical SMILES for 3-[1-[[(1E)-buta-1,3-dienyl]amino]ethenylamino]propyl-fluorooxyphosphinic acid is C=C/C=C/NC(=C)NCCCP(=O)(O)OF.

What is the InChIKey of 3-[1-[[(1E)-buta-1,3-dienyl]amino]ethenylamino]propyl-fluorooxyphosphinic acid?

The InChIKey is LAMWCZXQXLFIIS-GQCTYLIASA-N. The full InChI is InChI=1S/C9H16FN2O3P/c1-3-4-6-11-9(2)12-7-5-8-16(13,14)15-10/h3-4,6,11-12H,1-2,5,7-8H2,(H,13,14)/b6-4+.

What are the key properties of 3-[1-[[(1E)-buta-1,3-dienyl]amino]ethenylamino]propyl-fluorooxyphosphinic acid?

3-[1-[[(1E)-buta-1,3-dienyl]amino]ethenylamino]propyl-fluorooxyphosphinic acid has a molecular weight of 250.21 g/mol, XLogP of 1.81, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[[(1E)-buta-1,3-dienyl]amino]ethenylamino]propyl-fluorooxyphosphinic acid is sourced from PubChem (CID 145423553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 145423553 — identifiers, structure, computed properties (public domain)

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