2-[2-(trifluoromethyl)pyridin-4-yl]acetic acid

• ChemBase ID: 815752
• Molecular Formular: C8H6F3NO2
• Molecular Mass: 205.1339496
• Monoisotopic Mass: 205.0350631
• SMILES: C(C(=O)O)c1cc(ncc1)C(F)(F)F
• Canonical SMILES: OC(=O)Cc1ccnc(c1)C(F)(F)F
• InChI: InChI=1S/C8H6F3NO2/c9-8(10,11)6-3-5(1-2-12-6)4-7(13)14/h1-3H,4H2,(H,13,14)
• InChIKey: RLWKWLRQVHPBDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(trifluoromethyl)pyridin-4-yl]acetic acid
• IUPAC Traditional name: [2-(trifluoromethyl)pyridin-4-yl]acetic acid
• Synonyms: 2-(2-(trifluoromethyl)pyridin-4-yl)acetic acid

Database IDs

• CAS Number: 1008737-00-5

CALCULATED PROPERTIES

• Acid pKa: 3.36561
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.4762975
• LogD (pH = 7.4): -1.7574939
• Log P: 1.6570204
• Molar Refractivity: 40.8104 cm^3
• Polarizability: 15.071148 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%