(5R)-4,5-dimethyl-2-oxo-5-(trifluoromethyl)furan-3-carboxylic acid

C8H7F3O4 — CID 166159250

IUPAC(5R)-4,5-dimethyl-2-oxo-5-(trifluoromethyl)furan-3-carboxylic acid
SMILESCC1=C(C(=O)O)C(=O)O[C@@]1(C)C(F)(F)F
InChIInChI=1S/C8H7F3O4/c1-3-4(5(12)13)6(14)15-7(3,2)8(9,10)11/h1-2H3,(H,12,13)/t7-/m1/s1
InChIKeyOWLIJJUCNYZGEU-SSDOTTSWSA-N
MW224.13 g/mol
LogP1.27
Rot. Bonds1

About (5R)-4,5-dimethyl-2-oxo-5-(trifluoromethyl)furan-3-carboxylic acid

(5R)-4,5-dimethyl-2-oxo-5-(trifluoromethyl)furan-3-carboxylic acid (PubChem CID 166159250) has the molecular formula C8H7F3O4 and a molecular weight of 224.13 g/mol. Its IUPAC name is (5R)-4,5-dimethyl-2-oxo-5-(trifluoromethyl)furan-3-carboxylic acid.

Molecular Properties

Compound Name(5R)-4,5-dimethyl-2-oxo-5-(trifluoromethyl)furan-3-carboxylic acid
PubChem CID166159250
Molecular FormulaC8H7F3O4
Molecular Weight224.13 g/mol
Exact Mass224.03
IUPAC Name(5R)-4,5-dimethyl-2-oxo-5-(trifluoromethyl)furan-3-carboxylic acid
SMILESCC1=C(C(=O)O)C(=O)O[C@@]1(C)C(F)(F)F
InChIInChI=1S/C8H7F3O4/c1-3-4(5(12)13)6(14)15-7(3,2)8(9,10)11/h1-2H3,(H,12,13)/t7-/m1/s1
InChIKeyOWLIJJUCNYZGEU-SSDOTTSWSA-N
XLogP1.27
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.13
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze (5R)-4,5-dimethyl-2-oxo-5-(trifluoromethyl)furan-3-carboxylic 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 (5R)-4,5-dimethyl-2-oxo-5-(trifluoromethyl)furan-3-carboxylic acid?
The IUPAC name of (5R)-4,5-dimethyl-2-oxo-5-(trifluoromethyl)furan-3-carboxylic acid (CID 166159250) is (5R)-4,5-dimethyl-2-oxo-5-(trifluoromethyl)furan-3-carboxylic acid.
What is the SMILES notation for (5R)-4,5-dimethyl-2-oxo-5-(trifluoromethyl)furan-3-carboxylic acid?
The canonical SMILES for (5R)-4,5-dimethyl-2-oxo-5-(trifluoromethyl)furan-3-carboxylic acid is CC1=C(C(=O)O)C(=O)O[C@@]1(C)C(F)(F)F.
What is the InChIKey of (5R)-4,5-dimethyl-2-oxo-5-(trifluoromethyl)furan-3-carboxylic acid?
The InChIKey is OWLIJJUCNYZGEU-SSDOTTSWSA-N. The full InChI is InChI=1S/C8H7F3O4/c1-3-4(5(12)13)6(14)15-7(3,2)8(9,10)11/h1-2H3,(H,12,13)/t7-/m1/s1.
What are the key properties of (5R)-4,5-dimethyl-2-oxo-5-(trifluoromethyl)furan-3-carboxylic acid?
(5R)-4,5-dimethyl-2-oxo-5-(trifluoromethyl)furan-3-carboxylic acid has a molecular weight of 224.13 g/mol, XLogP of 1.27, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-4,5-dimethyl-2-oxo-5-(trifluoromethyl)furan-3-carboxylic acid is sourced from PubChem (CID 166159250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).