2-fluoro-2-prop-2-enylpropanedioic acid

C6H7FO4 — CID 88506070

IUPAC2-fluoro-2-prop-2-enylpropanedioic acid
SMILESC=CCC(F)(C(=O)O)C(=O)O
InChIInChI=1S/C6H7FO4/c1-2-3-6(7,4(8)9)5(10)11/h2H,1,3H2,(H,8,9)(H,10,11)
InChIKeyJSEUAZHCJOSHFC-UHFFFAOYSA-N
MW162.12 g/mol
LogP0.44
Rot. Bonds4

About 2-fluoro-2-prop-2-enylpropanedioic acid

2-fluoro-2-prop-2-enylpropanedioic acid (PubChem CID 88506070) has the molecular formula C6H7FO4 and a molecular weight of 162.12 g/mol. Its IUPAC name is 2-fluoro-2-prop-2-enylpropanedioic acid.

Molecular Properties

Compound Name2-fluoro-2-prop-2-enylpropanedioic acid
PubChem CID88506070
Molecular FormulaC6H7FO4
Molecular Weight162.12 g/mol
Exact Mass162.03
IUPAC Name2-fluoro-2-prop-2-enylpropanedioic acid
SMILESC=CCC(F)(C(=O)O)C(=O)O
InChIInChI=1S/C6H7FO4/c1-2-3-6(7,4(8)9)5(10)11/h2H,1,3H2,(H,8,9)(H,10,11)
InChIKeyJSEUAZHCJOSHFC-UHFFFAOYSA-N
XLogP0.44
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.12
LogP ≤ 50.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-fluoro-2-prop-2-enylpropanedioic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-2-prop-2-enylpropanedioic acid?
The IUPAC name of 2-fluoro-2-prop-2-enylpropanedioic acid (CID 88506070) is 2-fluoro-2-prop-2-enylpropanedioic acid.
What is the SMILES notation for 2-fluoro-2-prop-2-enylpropanedioic acid?
The canonical SMILES for 2-fluoro-2-prop-2-enylpropanedioic acid is C=CCC(F)(C(=O)O)C(=O)O.
What is the InChIKey of 2-fluoro-2-prop-2-enylpropanedioic acid?
The InChIKey is JSEUAZHCJOSHFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7FO4/c1-2-3-6(7,4(8)9)5(10)11/h2H,1,3H2,(H,8,9)(H,10,11).
What are the key properties of 2-fluoro-2-prop-2-enylpropanedioic acid?
2-fluoro-2-prop-2-enylpropanedioic acid has a molecular weight of 162.12 g/mol, XLogP of 0.44, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-2-prop-2-enylpropanedioic acid is sourced from PubChem (CID 88506070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).