2,2,3,3,4,4,5,5-octafluoropentyl pyridine-3-carboxylate

• ChemBase ID: 96246
• Molecular Formular: C11H7F8NO2
• Molecular Mass: 337.1660056
• Monoisotopic Mass: 337.03490423
• SMILES: O(C(=O)c1cccnc1)CC(C(C(C(F)F)(F)F)(F)F)(F)F
• Canonical SMILES: FC(C(C(C(COC(=O)c1cccnc1)(F)F)(F)F)(F)F)F
• InChI: InChI=1S/C11H7F8NO2/c12-8(13)10(16,17)11(18,19)9(14,15)5-22-7(21)6-2-1-3-20-4-6/h1-4,8H,5H2
• InChIKey: AWSTYYBNEHHQPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,3,3,4,4,5,5-octafluoropentyl pyridine-3-carboxylate
• IUPAC Traditional name: 2,2,3,3,4,4,5,5-octafluoropentyl pyridine-3-carboxylate
• Synonyms: 2,2,3,3,4,4,5,5-octafluoropentyl nicotinate

Database IDs

• MDL Number: MFCD00662378
• PubChem SID: 162082895
• PubChem CID: 2781209

CALCULATED PROPERTIES

• Acid pKa: 19.789541
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.325178
• LogD (pH = 7.4): 3.3272872
• Log P: 3.3273141
• Molar Refractivity: 54.4908 cm^3
• Polarizability: 20.533262 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true