1-fluoroprop-2-ynylphosphonic acid

C3H4FO3P — CID 54364865

IUPAC1-fluoroprop-2-ynylphosphonic acid
SMILESC#CC(F)P(=O)(O)O
InChIInChI=1S/C3H4FO3P/c1-2-3(4)8(5,6)7/h1,3H,(H2,5,6,7)
InChIKeyUPBWAJVVYMOSOK-UHFFFAOYSA-N
MW138.03 g/mol
LogP0.09
Rot. Bonds1

About 1-fluoroprop-2-ynylphosphonic acid

1-fluoroprop-2-ynylphosphonic acid (PubChem CID 54364865) has the molecular formula C3H4FO3P and a molecular weight of 138.03 g/mol. Its IUPAC name is 1-fluoroprop-2-ynylphosphonic acid.

Molecular Properties

Compound Name1-fluoroprop-2-ynylphosphonic acid
PubChem CID54364865
Molecular FormulaC3H4FO3P
Molecular Weight138.03 g/mol
Exact Mass137.99
IUPAC Name1-fluoroprop-2-ynylphosphonic acid
SMILESC#CC(F)P(=O)(O)O
InChIInChI=1S/C3H4FO3P/c1-2-3(4)8(5,6)7/h1,3H,(H2,5,6,7)
InChIKeyUPBWAJVVYMOSOK-UHFFFAOYSA-N
XLogP0.09
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.03
LogP ≤ 50.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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[(2R)-3-amino-2-fluoropropyl]phosphonic acid
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bis(but-3-yn-2-yloxy)phosphorylformic acid
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(1-fluoro-3-methyl-2-oxobutyl)phosphonic acid
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bromo(trifluoro)methane;phosphoric acid
CID 172736690
1-dimethoxyphosphorylprop-2-yn-1-ol
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2,3,4-trifluorobutyl dihydrogen phosphate
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copper;fluorophosphonic acid
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Frequently Asked Questions

What is the IUPAC name of 1-fluoroprop-2-ynylphosphonic acid?
The IUPAC name of 1-fluoroprop-2-ynylphosphonic acid (CID 54364865) is 1-fluoroprop-2-ynylphosphonic acid.
What is the SMILES notation for 1-fluoroprop-2-ynylphosphonic acid?
The canonical SMILES for 1-fluoroprop-2-ynylphosphonic acid is C#CC(F)P(=O)(O)O.
What is the InChIKey of 1-fluoroprop-2-ynylphosphonic acid?
The InChIKey is UPBWAJVVYMOSOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H4FO3P/c1-2-3(4)8(5,6)7/h1,3H,(H2,5,6,7).
What are the key properties of 1-fluoroprop-2-ynylphosphonic acid?
1-fluoroprop-2-ynylphosphonic acid has a molecular weight of 138.03 g/mol, XLogP of 0.09, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoroprop-2-ynylphosphonic acid is sourced from PubChem (CID 54364865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).