[1-fluoro-1-phosphono-2-(propylamino)ethyl]phosphonic acid

C5H14FNO6P2 — CID 155549627

IUPAC[1-fluoro-1-phosphono-2-(propylamino)ethyl]phosphonic acid
SMILESCCCNCC(F)(P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C5H14FNO6P2/c1-2-3-7-4-5(6,14(8,9)10)15(11,12)13/h7H,2-4H2,1H3,(H2,8,9,10)(H2,11,12,13)
InChIKeyBKRVIIZONNQXSZ-UHFFFAOYSA-N
MW265.11 g/mol
LogP-0.04
Rot. Bonds6

About [1-fluoro-1-phosphono-2-(propylamino)ethyl]phosphonic acid

[1-fluoro-1-phosphono-2-(propylamino)ethyl]phosphonic acid (PubChem CID 155549627) has the molecular formula C5H14FNO6P2 and a molecular weight of 265.11 g/mol. Its IUPAC name is [1-fluoro-1-phosphono-2-(propylamino)ethyl]phosphonic acid.

Molecular Properties

Compound Name[1-fluoro-1-phosphono-2-(propylamino)ethyl]phosphonic acid
PubChem CID155549627
Molecular FormulaC5H14FNO6P2
Molecular Weight265.11 g/mol
Exact Mass265.03
IUPAC Name[1-fluoro-1-phosphono-2-(propylamino)ethyl]phosphonic acid
SMILESCCCNCC(F)(P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C5H14FNO6P2/c1-2-3-7-4-5(6,14(8,9)10)15(11,12)13/h7H,2-4H2,1H3,(H2,8,9,10)(H2,11,12,13)
InChIKeyBKRVIIZONNQXSZ-UHFFFAOYSA-N
XLogP-0.04
TPSA127.09 Ų
H-Bond Donors5
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.11
LogP ≤ 5-0.04
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-fluoro-1-phosphono-2-(propylamino)ethyl]phosphonic acid?
The IUPAC name of [1-fluoro-1-phosphono-2-(propylamino)ethyl]phosphonic acid (CID 155549627) is [1-fluoro-1-phosphono-2-(propylamino)ethyl]phosphonic acid.
What is the SMILES notation for [1-fluoro-1-phosphono-2-(propylamino)ethyl]phosphonic acid?
The canonical SMILES for [1-fluoro-1-phosphono-2-(propylamino)ethyl]phosphonic acid is CCCNCC(F)(P(=O)(O)O)P(=O)(O)O.
What is the InChIKey of [1-fluoro-1-phosphono-2-(propylamino)ethyl]phosphonic acid?
The InChIKey is BKRVIIZONNQXSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H14FNO6P2/c1-2-3-7-4-5(6,14(8,9)10)15(11,12)13/h7H,2-4H2,1H3,(H2,8,9,10)(H2,11,12,13).
What are the key properties of [1-fluoro-1-phosphono-2-(propylamino)ethyl]phosphonic acid?
[1-fluoro-1-phosphono-2-(propylamino)ethyl]phosphonic acid has a molecular weight of 265.11 g/mol, XLogP of -0.04, 6 rotatable bonds, 5 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-fluoro-1-phosphono-2-(propylamino)ethyl]phosphonic acid is sourced from PubChem (CID 155549627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).