2-[6-(trifluoromethyl)pyridin-3-yl]acetic acid

• ChemBase ID: 804386
• Molecular Formular: C8H6F3NO2
• Molecular Mass: 205.1339496
• Monoisotopic Mass: 205.0350631
• SMILES: C(C(=O)O)c1cnc(cc1)C(F)(F)F
• Canonical SMILES: OC(=O)Cc1ccc(nc1)C(F)(F)F
• InChI: InChI=1S/C8H6F3NO2/c9-8(10,11)6-2-1-5(4-12-6)3-7(13)14/h1-2,4H,3H2,(H,13,14)
• InChIKey: GONSDVSNRVDRPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[6-(trifluoromethyl)pyridin-3-yl]acetic acid
• IUPAC Traditional name: [6-(trifluoromethyl)pyridin-3-yl]acetic acid
• Synonyms: (6-TRIFLUOROMETHYL-PYRIDIN-3-YL)-ACETIC ACID

Database IDs

• CAS Number: 1000568-14-8

CALCULATED PROPERTIES

• Acid pKa: 3.3626688
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.47480386
• LogD (pH = 7.4): -1.7571363
• Log P: 1.6570204
• Molar Refractivity: 40.8104 cm^3
• Polarizability: 15.071335 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%