2-difluorophosphorylpropanoic acid

C3H5F2O3P — CID 87463284

IUPAC2-difluorophosphorylpropanoic acid
SMILESCC(C(=O)O)P(=O)(F)F
InChIInChI=1S/C3H5F2O3P/c1-2(3(6)7)9(4,5)8/h2H,1H3,(H,6,7)
InChIKeyNVQSPRZKURLQCZ-UHFFFAOYSA-N
MW158.04 g/mol
LogP1.59
Rot. Bonds2

About 2-difluorophosphorylpropanoic acid

2-difluorophosphorylpropanoic acid (PubChem CID 87463284) has the molecular formula C3H5F2O3P and a molecular weight of 158.04 g/mol. Its IUPAC name is 2-difluorophosphorylpropanoic acid.

Molecular Properties

Compound Name2-difluorophosphorylpropanoic acid
PubChem CID87463284
Molecular FormulaC3H5F2O3P
Molecular Weight158.04 g/mol
Exact Mass157.99
IUPAC Name2-difluorophosphorylpropanoic acid
SMILESCC(C(=O)O)P(=O)(F)F
InChIInChI=1S/C3H5F2O3P/c1-2(3(6)7)9(4,5)8/h2H,1H3,(H,6,7)
InChIKeyNVQSPRZKURLQCZ-UHFFFAOYSA-N
XLogP1.59
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.04
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-difluorophosphorylpropanoic acid?
The IUPAC name of 2-difluorophosphorylpropanoic acid (CID 87463284) is 2-difluorophosphorylpropanoic acid.
What is the SMILES notation for 2-difluorophosphorylpropanoic acid?
The canonical SMILES for 2-difluorophosphorylpropanoic acid is CC(C(=O)O)P(=O)(F)F.
What is the InChIKey of 2-difluorophosphorylpropanoic acid?
The InChIKey is NVQSPRZKURLQCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H5F2O3P/c1-2(3(6)7)9(4,5)8/h2H,1H3,(H,6,7).
What are the key properties of 2-difluorophosphorylpropanoic acid?
2-difluorophosphorylpropanoic acid has a molecular weight of 158.04 g/mol, XLogP of 1.59, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-difluorophosphorylpropanoic acid is sourced from PubChem (CID 87463284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).