2,3,3,3-tetrafluoro-2-(heptafluoropropoxy)-N-(pyridin-3-yl)propanamide

• ChemBase ID: 95852
• Molecular Formular: C11H5F11N2O2
• Molecular Mass: 406.1520352
• Monoisotopic Mass: 406.01753783
• SMILES: O(C(C(C(F)(F)F)(F)F)(F)F)C(C(=O)Nc1cccnc1)(C(F)(F)F)F
• Canonical SMILES: O=C(C(C(F)(F)F)(OC(C(C(F)(F)F)(F)F)(F)F)F)Nc1cccnc1
• InChI: InChI=1S/C11H5F11N2O2/c12-7(9(15,16)17,6(25)24-5-2-1-3-23-4-5)26-11(21,22)8(13,14)10(18,19)20/h1-4H,(H,24,25)
• InChIKey: AOSMRZDCNPKCTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3,3,3-tetrafluoro-2-(heptafluoropropoxy)-N-(pyridin-3-yl)propanamide
• IUPAC Traditional name: 2,3,3,3-tetrafluoro-2-(heptafluoropropoxy)-N-(pyridin-3-yl)propanamide
• Synonyms: 2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)-N-pyridin-3-ylpropanamide

Database IDs

• MDL Number: MFCD00575226
• PubChem SID: 162082501
• PubChem CID: 2780518

CALCULATED PROPERTIES

• Acid pKa: 10.635657
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.185966
• LogD (pH = 7.4): 4.212335
• Log P: 4.2129283
• Molar Refractivity: 61.2576 cm^3
• Polarizability: 21.949236 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true