2-fluoropropanedioic acid

C3H3FO4 — CID 18365

IUPAC2-fluoropropanedioic acid
SMILESO=C(O)C(F)C(=O)O
InChIInChI=1S/C3H3FO4/c4-1(2(5)6)3(7)8/h1H,(H,5,6)(H,7,8)
InChIKeyRBCXEDQEZDUMHD-UHFFFAOYSA-N
MW122.05 g/mol
LogP-0.51
Rot. Bonds2

About 2-fluoropropanedioic acid

2-fluoropropanedioic acid (PubChem CID 18365) has the molecular formula C3H3FO4 and a molecular weight of 122.05 g/mol. Its IUPAC name is 2-fluoropropanedioic acid.

Molecular Properties

Compound Name2-fluoropropanedioic acid
PubChem CID18365
Molecular FormulaC3H3FO4
Molecular Weight122.05 g/mol
Exact Mass122.00
IUPAC Name2-fluoropropanedioic acid
SMILESO=C(O)C(F)C(=O)O
InChIInChI=1S/C3H3FO4/c4-1(2(5)6)3(7)8/h1H,(H,5,6)(H,7,8)
InChIKeyRBCXEDQEZDUMHD-UHFFFAOYSA-N
XLogP-0.51
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500122.05
LogP ≤ 5-0.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Malonic Acid
CID 867
Difluoropropanedioic acid
CID 10130002
(2H2)Malonic (2H2)acid
CID 123087
Propanedioic acid, potassium salt (1:1)
CID 23673630
malonic acid, fluoro-, potassium salt
CID 23691016
(1,3-~13~C_2_)Propanedioic acid
CID 16213460
Malonic acid-2-13C
CID 11332425
Malonic Acid-1,2,3-13C3
CID 16213461
Fluoromalonate
CID 17889146
Trifluoromalonic acid
CID 20308367
Malonic acid, monosodium salt
CID 23719500
Propanedioic acid, ion(1-)
CID 3748644

Frequently Asked Questions

What is the IUPAC name of 2-fluoropropanedioic acid?
The IUPAC name of 2-fluoropropanedioic acid (CID 18365) is 2-fluoropropanedioic acid.
What is the SMILES notation for 2-fluoropropanedioic acid?
The canonical SMILES for 2-fluoropropanedioic acid is O=C(O)C(F)C(=O)O.
What is the InChIKey of 2-fluoropropanedioic acid?
The InChIKey is RBCXEDQEZDUMHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H3FO4/c4-1(2(5)6)3(7)8/h1H,(H,5,6)(H,7,8).
What are the key properties of 2-fluoropropanedioic acid?
2-fluoropropanedioic acid has a molecular weight of 122.05 g/mol, XLogP of -0.51, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoropropanedioic acid is sourced from PubChem (CID 18365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).