2-fluoro-3-(2-fluoroacetyl)oxy-3-oxopropanoic acid

C5H4F2O5 — CID 90738293

IUPAC2-fluoro-3-(2-fluoroacetyl)oxy-3-oxopropanoic acid
SMILESO=C(CF)OC(=O)C(F)C(=O)O
InChIInChI=1S/C5H4F2O5/c6-1-2(8)12-5(11)3(7)4(9)10/h3H,1H2,(H,9,10)
InChIKeyROOSJLIREGOWFO-UHFFFAOYSA-N
MW182.08 g/mol
LogP-0.55
Rot. Bonds3

About 2-fluoro-3-(2-fluoroacetyl)oxy-3-oxopropanoic acid

2-fluoro-3-(2-fluoroacetyl)oxy-3-oxopropanoic acid (PubChem CID 90738293) has the molecular formula C5H4F2O5 and a molecular weight of 182.08 g/mol. Its IUPAC name is 2-fluoro-3-(2-fluoroacetyl)oxy-3-oxopropanoic acid.

Molecular Properties

Compound Name2-fluoro-3-(2-fluoroacetyl)oxy-3-oxopropanoic acid
PubChem CID90738293
Molecular FormulaC5H4F2O5
Molecular Weight182.08 g/mol
Exact Mass182.00
IUPAC Name2-fluoro-3-(2-fluoroacetyl)oxy-3-oxopropanoic acid
SMILESO=C(CF)OC(=O)C(F)C(=O)O
InChIInChI=1S/C5H4F2O5/c6-1-2(8)12-5(11)3(7)4(9)10/h3H,1H2,(H,9,10)
InChIKeyROOSJLIREGOWFO-UHFFFAOYSA-N
XLogP-0.55
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.08
LogP ≤ 5-0.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-fluoro-3-(2-fluoroacetyl)oxy-3-oxopropanoic acid with MolForge

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

Launch Full Analysis

Related Compounds

2,2-difluoroacetic acid;ethyl 2-fluoroacetate
CID 174837153
ethyl 2-fluoroacetate;propanoic acid
CID 175746164
ethoxycarbonyl 2-fluoroacetate;palladium
CID 174611584
(2-fluoroacetyl) 2-fluoroacetate;methyl prop-2-enoate
CID 162057349
disodium;(2S)-2-amino-5-[(4S)-4-amino-5-[(4S)-4-amino-4-carboxybutanoyl]oxy-5-oxopentanoyl]oxy-5-oxopentanoic acid;hydride
CID 173377229
4-[(3S)-3-amino-4-(3-carboxy-3-hydroxypropanoyl)oxy-4-oxobutanoyl]oxy-2-hydroxy-4-oxobutanoic acid
CID 174613181
ethyl acetate;2-fluoro-3-oxobutanoic acid;hydrate
CID 174333289
4-[4-(3-carboxy-2,3-dihydroxypropanoyl)oxy-4-oxobutanoyl]oxy-2,3-dihydroxy-4-oxobutanoic acid;zinc
CID 174484523
acetyl 2-fluoroacetate;but-2-ynoic acid
CID 175438122
2,2-difluoroacetic acid;gallane
CID 173230413
copper;2,2-difluoroacetic acid
CID 88507984
propyl 2-fluoroacetate
CID 24957

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-3-(2-fluoroacetyl)oxy-3-oxopropanoic acid?
The IUPAC name of 2-fluoro-3-(2-fluoroacetyl)oxy-3-oxopropanoic acid (CID 90738293) is 2-fluoro-3-(2-fluoroacetyl)oxy-3-oxopropanoic acid.
What is the SMILES notation for 2-fluoro-3-(2-fluoroacetyl)oxy-3-oxopropanoic acid?
The canonical SMILES for 2-fluoro-3-(2-fluoroacetyl)oxy-3-oxopropanoic acid is O=C(CF)OC(=O)C(F)C(=O)O.
What is the InChIKey of 2-fluoro-3-(2-fluoroacetyl)oxy-3-oxopropanoic acid?
The InChIKey is ROOSJLIREGOWFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4F2O5/c6-1-2(8)12-5(11)3(7)4(9)10/h3H,1H2,(H,9,10).
What are the key properties of 2-fluoro-3-(2-fluoroacetyl)oxy-3-oxopropanoic acid?
2-fluoro-3-(2-fluoroacetyl)oxy-3-oxopropanoic acid has a molecular weight of 182.08 g/mol, XLogP of -0.55, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-3-(2-fluoroacetyl)oxy-3-oxopropanoic acid is sourced from PubChem (CID 90738293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).