3-(2,2,2-trifluoroethoxy)pyridine-2-carboxylic acid

• ChemBase ID: 236112
• Molecular Formular: C8H6F3NO3
• Molecular Mass: 221.1333496
• Monoisotopic Mass: 221.02997772
• SMILES: c1(C(=O)O)ncccc1OCC(F)(F)F
• Canonical SMILES: OC(=O)c1ncccc1OCC(F)(F)F
• InChI: InChI=1S/C8H6F3NO3/c9-8(10,11)4-15-5-2-1-3-12-6(5)7(13)14/h1-3H,4H2,(H,13,14)
• InChIKey: ZYVCUJPSTZGVCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,2,2-trifluoroethoxy)pyridine-2-carboxylic acid
• IUPAC Traditional name: 3-(2,2,2-trifluoroethoxy)pyridine-2-carboxylic acid
• Synonyms: 3-(2,2,2-trifluoroethoxy)pyridine-2-carboxylic acid

Database IDs

• MDL Number: MFCD14653038
• PubChem SID: 164292022
• PubChem CID: 57475879

CALCULATED PROPERTIES

• Acid pKa: 1.2297392
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.017563006
• LogD (pH = 7.4): -1.3891624
• Log P: 0.2625698
• Molar Refractivity: 42.6986 cm^3
• Polarizability: 15.864139 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 116 - 118°C
• Hydrophobicity(logP): 1.746

Product Information

• Purity: 95%