2,3,3,3-tetrafluoro-2-(heptafluoropropoxy)-N-(4-methylphenyl)propanamide

• ChemBase ID: 95851
• Molecular Formular: C13H8F11NO2
• Molecular Mass: 419.1905552
• Monoisotopic Mass: 419.03793892
• SMILES: O(C(C(C(F)(F)F)(F)F)(F)F)C(C(=O)Nc1ccc(cc1)C)(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)Nc1ccc(cc1)C
• InChI: InChI=1S/C13H8F11NO2/c1-6-2-4-7(5-3-6)25-8(26)9(14,11(17,18)19)27-13(23,24)10(15,16)12(20,21)22/h2-5H,1H3,(H,25,26)
• InChIKey: PWMMWMJMFLILNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3,3,3-tetrafluoro-2-(heptafluoropropoxy)-N-(4-methylphenyl)propanamide
• IUPAC Traditional name: 2,3,3,3-tetrafluoro-2-(heptafluoropropoxy)-N-(4-methylphenyl)propanamide
• Synonyms: 2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)-N-(4-methylphenyl)propanamide

Database IDs

• MDL Number: MFCD00367729
• PubChem SID: 162082500
• PubChem CID: 549845

CALCULATED PROPERTIES

• Acid pKa: 11.67218
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.944022
• LogD (pH = 7.4): 5.9440002
• Log P: 5.944022
• Molar Refractivity: 68.4557 cm^3
• Polarizability: 24.236948 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false