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

C9H16FN2O3P — CID 145423553

IUPAC3-[1-[[(1E)-buta-1,3-dienyl]amino]ethenylamino]propyl-fluorooxyphosphinic acid
SMILESC=C/C=C/NC(=C)NCCCP(=O)(O)OF
InChIInChI=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+
InChIKeyLAMWCZXQXLFIIS-GQCTYLIASA-N
MW250.21 g/mol
LogP1.81
Rot. Bonds9

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 Name3-[1-[[(1E)-buta-1,3-dienyl]amino]ethenylamino]propyl-fluorooxyphosphinic acid
PubChem CID145423553
Molecular FormulaC9H16FN2O3P
Molecular Weight250.21 g/mol
Exact Mass250.09
IUPAC Name3-[1-[[(1E)-buta-1,3-dienyl]amino]ethenylamino]propyl-fluorooxyphosphinic acid
SMILESC=C/C=C/NC(=C)NCCCP(=O)(O)OF
InChIInChI=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+
InChIKeyLAMWCZXQXLFIIS-GQCTYLIASA-N
XLogP1.81
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.21
LogP ≤ 51.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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'}

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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).