2-(difluoromethylidene)butanedioic acid

C5H4F2O4 — CID 87966309

IUPAC2-(difluoromethylidene)butanedioic acid
SMILESO=C(O)CC(C(=O)O)=C(F)F
InChIInChI=1S/C5H4F2O4/c6-4(7)2(5(10)11)1-3(8)9/h1H2,(H,8,9)(H,10,11)
InChIKeyLOIWKLXZRWYVIY-UHFFFAOYSA-N
MW166.08 g/mol
LogP0.70
Rot. Bonds3

About 2-(difluoromethylidene)butanedioic acid

2-(difluoromethylidene)butanedioic acid (PubChem CID 87966309) has the molecular formula C5H4F2O4 and a molecular weight of 166.08 g/mol. Its IUPAC name is 2-(difluoromethylidene)butanedioic acid.

Molecular Properties

Compound Name2-(difluoromethylidene)butanedioic acid
PubChem CID87966309
Molecular FormulaC5H4F2O4
Molecular Weight166.08 g/mol
Exact Mass166.01
IUPAC Name2-(difluoromethylidene)butanedioic acid
SMILESO=C(O)CC(C(=O)O)=C(F)F
InChIInChI=1S/C5H4F2O4/c6-4(7)2(5(10)11)1-3(8)9/h1H2,(H,8,9)(H,10,11)
InChIKeyLOIWKLXZRWYVIY-UHFFFAOYSA-N
XLogP0.70
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.08
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethylidene)butanedioic acid?
The IUPAC name of 2-(difluoromethylidene)butanedioic acid (CID 87966309) is 2-(difluoromethylidene)butanedioic acid.
What is the SMILES notation for 2-(difluoromethylidene)butanedioic acid?
The canonical SMILES for 2-(difluoromethylidene)butanedioic acid is O=C(O)CC(C(=O)O)=C(F)F.
What is the InChIKey of 2-(difluoromethylidene)butanedioic acid?
The InChIKey is LOIWKLXZRWYVIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4F2O4/c6-4(7)2(5(10)11)1-3(8)9/h1H2,(H,8,9)(H,10,11).
What are the key properties of 2-(difluoromethylidene)butanedioic acid?
2-(difluoromethylidene)butanedioic acid has a molecular weight of 166.08 g/mol, XLogP of 0.70, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethylidene)butanedioic acid is sourced from PubChem (CID 87966309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).