3-(2,2,2-trifluoroethoxy)pyridine

• ChemBase ID: 255485
• Molecular Formular: C7H6F3NO
• Molecular Mass: 177.1238496
• Monoisotopic Mass: 177.04014848
• SMILES: C(COc1cnccc1)(F)(F)F
• Canonical SMILES: FC(COc1cccnc1)(F)F
• InChI: InChI=1S/C7H6F3NO/c8-7(9,10)5-12-6-2-1-3-11-4-6/h1-4H,5H2
• InChIKey: APIGBXXRWJDRLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,2,2-trifluoroethoxy)pyridine
• IUPAC Traditional name: 3-(2,2,2-trifluoroethoxy)pyridine
• Synonyms: 3-(2,2,2-trifluoroethoxy)pyridine

Database IDs

• MDL Number: MFCD09971600
• PubChem SID: 164311395
• PubChem CID: 12056730

CALCULATED PROPERTIES

• Acid pKa: 19.857344
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.4872392
• LogD (pH = 7.4): 1.5520885
• Log P: 1.5529983
• Molar Refractivity: 35.8144 cm^3
• Polarizability: 13.289578 Å^3
• Polar Surface Area: 22.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.353

Product Information

• Purity: 95%