2-difluorophosphorylbutanoic acid

C4H7F2O3P — CID 87462380

IUPAC2-difluorophosphorylbutanoic acid
SMILESCCC(C(=O)O)P(=O)(F)F
InChIInChI=1S/C4H7F2O3P/c1-2-3(4(7)8)10(5,6)9/h3H,2H2,1H3,(H,7,8)
InChIKeyGPWVKRUBFFGBOV-UHFFFAOYSA-N
MW172.07 g/mol
LogP1.98
Rot. Bonds3

About 2-difluorophosphorylbutanoic acid

2-difluorophosphorylbutanoic acid (PubChem CID 87462380) has the molecular formula C4H7F2O3P and a molecular weight of 172.07 g/mol. Its IUPAC name is 2-difluorophosphorylbutanoic acid.

Molecular Properties

Compound Name2-difluorophosphorylbutanoic acid
PubChem CID87462380
Molecular FormulaC4H7F2O3P
Molecular Weight172.07 g/mol
Exact Mass172.01
IUPAC Name2-difluorophosphorylbutanoic acid
SMILESCCC(C(=O)O)P(=O)(F)F
InChIInChI=1S/C4H7F2O3P/c1-2-3(4(7)8)10(5,6)9/h3H,2H2,1H3,(H,7,8)
InChIKeyGPWVKRUBFFGBOV-UHFFFAOYSA-N
XLogP1.98
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.07
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[Bis(trifluoromethyl)phosphoryl]butanoic acid
CID 87462171
2-Difluorophosphorylpropanoic acid
CID 87463284
2-Fluoro-3-phosphorosobutanoic acid
CID 174930624
3-(Dimethylphosphoryl)-4,4,4-trifluorobutanoicacid
CID 155821702
2-Phosphorosobutanoic acid
CID 18988008
4-Phosphorosobutanoic acid
CID 21297695
3-Phosphorosobutanoic acid
CID 88063888

Frequently Asked Questions

What is the IUPAC name of 2-difluorophosphorylbutanoic acid?
The IUPAC name of 2-difluorophosphorylbutanoic acid (CID 87462380) is 2-difluorophosphorylbutanoic acid.
What is the SMILES notation for 2-difluorophosphorylbutanoic acid?
The canonical SMILES for 2-difluorophosphorylbutanoic acid is CCC(C(=O)O)P(=O)(F)F.
What is the InChIKey of 2-difluorophosphorylbutanoic acid?
The InChIKey is GPWVKRUBFFGBOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7F2O3P/c1-2-3(4(7)8)10(5,6)9/h3H,2H2,1H3,(H,7,8).
What are the key properties of 2-difluorophosphorylbutanoic acid?
2-difluorophosphorylbutanoic acid has a molecular weight of 172.07 g/mol, XLogP of 1.98, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-difluorophosphorylbutanoic acid is sourced from PubChem (CID 87462380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).