[1-(2-aminopropanoylamino)-2,2,2-trifluoroethyl]phosphonic acid

C₅H₁₀F₃N₂O₄P — CID 85321325

About [1-(2-aminopropanoylamino)-2,2,2-trifluoroethyl]phosphonic acid

[1-(2-aminopropanoylamino)-2,2,2-trifluoroethyl]phosphonic acid (PubChem CID 85321325) has the molecular formula C₅H₁₀F₃N₂O₄P and a molecular weight of 250.11 g/mol. Its IUPAC name is [1-(2-aminopropanoylamino)-2,2,2-trifluoroethyl]phosphonic acid.

Molecular Properties

• Compound Name: [1-(2-aminopropanoylamino)-2,2,2-trifluoroethyl]phosphonic acid
• PubChem CID: 85321325
• Molecular Formula: C₅H₁₀F₃N₂O₄P
• Molecular Weight: 250.11 g/mol
• Exact Mass: 250.03
• IUPAC Name: [1-(2-aminopropanoylamino)-2,2,2-trifluoroethyl]phosphonic acid
• SMILES: CC(N)C(=O)NC(C(F)(F)F)P(=O)(O)O
• InChI: InChI=1S/C5H10F3N2O4P/c1-2(9)3(11)10-4(5(6,7)8)15(12,13)14/h2,4H,9H2,1H3,(H,10,11)(H2,12,13,14)
• InChIKey: SQXAVRYQKVUBGV-UHFFFAOYSA-N
• XLogP: -0.48
• TPSA: 112.65 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 15
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	250.11
LogP ≤ 5	-0.48
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-(2-aminopropanoylamino)-2,2,2-trifluoroethyl]phosphonic acid?

The IUPAC name of [1-(2-aminopropanoylamino)-2,2,2-trifluoroethyl]phosphonic acid (CID 85321325) is [1-(2-aminopropanoylamino)-2,2,2-trifluoroethyl]phosphonic acid.

What is the SMILES notation for [1-(2-aminopropanoylamino)-2,2,2-trifluoroethyl]phosphonic acid?

The canonical SMILES for [1-(2-aminopropanoylamino)-2,2,2-trifluoroethyl]phosphonic acid is CC(N)C(=O)NC(C(F)(F)F)P(=O)(O)O.

What is the InChIKey of [1-(2-aminopropanoylamino)-2,2,2-trifluoroethyl]phosphonic acid?

The InChIKey is SQXAVRYQKVUBGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10F3N2O4P/c1-2(9)3(11)10-4(5(6,7)8)15(12,13)14/h2,4H,9H2,1H3,(H,10,11)(H2,12,13,14).

What are the key properties of [1-(2-aminopropanoylamino)-2,2,2-trifluoroethyl]phosphonic acid?

[1-(2-aminopropanoylamino)-2,2,2-trifluoroethyl]phosphonic acid has a molecular weight of 250.11 g/mol, XLogP of -0.48, 3 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [1-(2-aminopropanoylamino)-2,2,2-trifluoroethyl]phosphonic acid is sourced from PubChem (CID 85321325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 85321325 — identifiers, structure, computed properties (public domain)

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