5-[2-(trifluoromethyl)phenyl]pyridine-2-carboxylic acid

• ChemBase ID: 291288
• Molecular Formular: C13H8F3NO2
• Molecular Mass: 267.2033296
• Monoisotopic Mass: 267.05071316
• SMILES: O=C(O)c1ncc(c2ccccc2C(F)(F)F)cc1
• Canonical SMILES: OC(=O)c1ccc(cn1)c1ccccc1C(F)(F)F
• InChI: InChI=1S/C13H8F3NO2/c14-13(15,16)10-4-2-1-3-9(10)8-5-6-11(12(18)19)17-7-8/h1-7H,(H,18,19)
• InChIKey: DNOFIVFIIQGFPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[2-(trifluoromethyl)phenyl]pyridine-2-carboxylic acid
• IUPAC Traditional name: 5-[2-(trifluoromethyl)phenyl]pyridine-2-carboxylic acid
• Synonyms: 5-(2-(Trifluoromethyl)phenyl)picolinic acid

Database IDs

• CAS Number: 1158763-52-0
• MDL Number: MFCD12406461
• PubChem SID: 180676819
• PubChem CID: 52983945

CALCULATED PROPERTIES

• Acid pKa: 1.0145031
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5187961
• LogD (pH = 7.4): 0.060829334
• Log P: 2.1455836
• Molar Refractivity: 61.8952 cm^3
• Polarizability: 23.773022 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%