2-[(2,2,3,3,4,4,5,5-octafluoropentyl)oxy]ethyl pyridine-3-carboxylate

• ChemBase ID: 95838
• Molecular Formular: C13H11F8NO3
• Molecular Mass: 381.2185656
• Monoisotopic Mass: 381.06111898
• SMILES: FC(C(C(F)F)(F)F)(C(F)(F)COCCOC(=O)c1cccnc1)F
• Canonical SMILES: FC(C(C(C(COCCOC(=O)c1cccnc1)(F)F)(F)F)(F)F)F
• InChI: InChI=1S/C13H11F8NO3/c14-10(15)12(18,19)13(20,21)11(16,17)7-24-4-5-25-9(23)8-2-1-3-22-6-8/h1-3,6,10H,4-5,7H2
• InChIKey: WXXKXDHUEWQHPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2,2,3,3,4,4,5,5-octafluoropentyl)oxy]ethyl pyridine-3-carboxylate
• IUPAC Traditional name: 2-[(2,2,3,3,4,4,5,5-octafluoropentyl)oxy]ethyl pyridine-3-carboxylate
• Synonyms: 2-[(2,2,3,3,4,4,5,5-octafluoropentyl)oxy]ethyl nicotinate

Database IDs

• MDL Number: MFCD00830574
• PubChem SID: 162082487
• PubChem CID: 2780493

CALCULATED PROPERTIES

• Acid pKa: 19.789547
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.278195
• LogD (pH = 7.4): 3.2803116
• Log P: 3.2803388
• Molar Refractivity: 65.5343 cm^3
• Polarizability: 24.797756 Å^3
• Polar Surface Area: 48.42 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true