6-(2,2,3,3-tetrafluoropropoxy)pyridine-3-carboxylic acid

• ChemBase ID: 270789
• Molecular Formular: C9H7F4NO3
• Molecular Mass: 253.1503928
• Monoisotopic Mass: 253.03620597
• SMILES: C(C(F)F)(COc1ncc(C(=O)O)cc1)(F)F
• Canonical SMILES: FC(C(COc1ccc(cn1)C(=O)O)(F)F)F
• InChI: InChI=1S/C9H7F4NO3/c10-8(11)9(12,13)4-17-6-2-1-5(3-14-6)7(15)16/h1-3,8H,4H2,(H,15,16)
• InChIKey: SSXLDKAIMIOTMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(2,2,3,3-tetrafluoropropoxy)pyridine-3-carboxylic acid
• IUPAC Traditional name: 6-(2,2,3,3-tetrafluoropropoxy)pyridine-3-carboxylic acid
• Synonyms: 6-(2,2,3,3-tetrafluoropropoxy)pyridine-3-carboxylic acid

Database IDs

• MDL Number: MFCD10690623
• PubChem SID: 164326699
• PubChem CID: 17763756

CALCULATED PROPERTIES

• Acid pKa: 3.769989
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.28212726
• LogD (pH = 7.4): -1.2606047
• Log P: 2.016921
• Molar Refractivity: 47.1624 cm^3
• Polarizability: 17.589552 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 143 - 145°C
• Hydrophobicity(logP): 2.673

Product Information

• Purity: 95%