4-[6-(dimethylamino)-4-(trifluoromethyl)pyridin-2-yl]benzoic acid

• ChemBase ID: 54083
• Molecular Formular: C15H13F3N2O2
• Molecular Mass: 310.2711296
• Monoisotopic Mass: 310.09291233
• SMILES: c1c(nc(cc1C(F)(F)F)c1ccc(cc1)C(=O)O)N(C)C
• Canonical SMILES: CN(c1cc(cc(n1)c1ccc(cc1)C(=O)O)C(F)(F)F)C
• InChI: InChI=1S/C15H13F3N2O2/c1-20(2)13-8-11(15(16,17)18)7-12(19-13)9-3-5-10(6-4-9)14(21)22/h3-8H,1-2H3,(H,21,22)
• InChIKey: CBEIZKWGLSBXSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[6-(dimethylamino)-4-(trifluoromethyl)pyridin-2-yl]benzoic acid
• IUPAC Traditional name: 4-[6-(dimethylamino)-4-(trifluoromethyl)pyridin-2-yl]benzoic acid
• Synonyms: 4-(6-Dimethylamino-4-trifluoromethyl-pyridin-2-yl) -benzoic acid

Database IDs

• MDL Number: MFCD15142773
• PubChem SID: 162058846
• PubChem CID: 56832328

CALCULATED PROPERTIES

• Acid pKa: 3.6737573
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.197177
• LogD (pH = 7.4): 0.8965345
• Log P: 2.328442
• Molar Refractivity: 76.6373 cm^3
• Polarizability: 28.568485 Å^3
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%