4-{[6-(trifluoromethyl)pyridin-2-yl]oxy}benzoic acid

• ChemBase ID: 98816
• Molecular Formular: C13H8F3NO3
• Molecular Mass: 283.2027296
• Monoisotopic Mass: 283.04562778
• SMILES: n1c(cccc1C(F)(F)F)Oc1ccc(cc1)C(=O)O
• Canonical SMILES: OC(=O)c1ccc(cc1)Oc1cccc(n1)C(F)(F)F
• InChI: InChI=1S/C13H8F3NO3/c14-13(15,16)10-2-1-3-11(17-10)20-9-6-4-8(5-7-9)12(18)19/h1-7H,(H,18,19)
• InChIKey: PSSVTMMIPLAXFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[6-(trifluoromethyl)pyridin-2-yl]oxy}benzoic acid
• IUPAC Traditional name: 4-{[6-(trifluoromethyl)pyridin-2-yl]oxy}benzoic acid
• Synonyms: 2-(4-Carboxyphenoxy)-6-(trifluoromethyl)pyridine; 4-{[6-(Trifluoromethyl)pyridin-2-yl]oxy}benzoic acid

Database IDs

• PubChem SID: 162105178
• PubChem CID: 28875482

CALCULATED PROPERTIES

• Acid pKa: 4.2667813
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5159004
• LogD (pH = 7.4): 0.7846732
• Log P: 3.7715998
• Molar Refractivity: 63.3133 cm^3
• Polarizability: 23.35421 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant