5-(trifluoromethyl)pyridine-2,3-dicarboxylic acid

• ChemBase ID: 285275
• Molecular Formular: C8H4F3NO4
• Molecular Mass: 235.1168696
• Monoisotopic Mass: 235.00924227
• SMILES: c1(c(ncc(C(F)(F)F)c1)C(=O)O)C(=O)O
• Canonical SMILES: OC(=O)c1cc(cnc1C(=O)O)C(F)(F)F
• InChI: InChI=1S/C8H4F3NO4/c9-8(10,11)3-1-4(6(13)14)5(7(15)16)12-2-3/h1-2H,(H,13,14)(H,15,16)
• InChIKey: SFGLBMUYPPZUOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(trifluoromethyl)pyridine-2,3-dicarboxylic acid
• IUPAC Traditional name: 5-(trifluoromethyl)pyridine-2,3-dicarboxylic acid
• Synonyms: 5-(trifluoromethyl)pyridine-2,3-dicarboxylic acid

Database IDs

• MDL Number: MFCD22196687
• PubChem SID: 180670806
• PubChem CID: 44596920

CALCULATED PROPERTIES

• Acid pKa: 3.2882993
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.7055218
• LogD (pH = 7.4): -4.54393
• Log P: 1.334438
• Molar Refractivity: 44.0152 cm^3
• Polarizability: 15.879134 Å^3
• Polar Surface Area: 87.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.856

Product Information

• Purity: 95%