5-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxylic acid

• ChemBase ID: 811616
• Molecular Formular: C13H8F3NO3
• Molecular Mass: 283.2027296
• Monoisotopic Mass: 283.04562778
• SMILES: n1cc(cc(c1)c1ccc(cc1)OC(F)(F)F)C(=O)O
• Canonical SMILES: OC(=O)c1cncc(c1)c1ccc(cc1)OC(F)(F)F
• InChI: InChI=1S/C13H8F3NO3/c14-13(15,16)20-11-3-1-8(2-4-11)9-5-10(12(18)19)7-17-6-9/h1-7H,(H,18,19)
• InChIKey: ZDGFIIFSNCNIMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxylic acid
• IUPAC Traditional name: 5-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxylic acid
• Synonyms: 5-[4-(TRIFLUOROMETHOXY)PHENYL]PYRIDINE-3-CARBOXYLIC ACID

Database IDs

• CAS Number: 898796-62-8

CALCULATED PROPERTIES

• Acid pKa: 3.9833212
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7206986
• LogD (pH = 7.4): 0.20027378
• Log P: 3.092193
• Molar Refractivity: 59.3638 cm^3
• Polarizability: 24.528532 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%