2,2,3,3,4,4,4-heptafluoro-N-phenylbutanamide

• ChemBase ID: 166853
• Molecular Formular: C10H6F7NO
• Molecular Mass: 289.1495624
• Monoisotopic Mass: 289.03376136
• SMILES: N(C(=O)C(C(C(F)(F)F)(F)F)(F)F)c1ccccc1
• Canonical SMILES: O=C(C(C(C(F)(F)F)(F)F)(F)F)Nc1ccccc1
• InChI: InChI=1S/C10H6F7NO/c11-8(12,9(13,14)10(15,16)17)7(19)18-6-4-2-1-3-5-6/h1-5H,(H,18,19)
• InChIKey: AFGARRAOIQHNDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,3,3,4,4,4-heptafluoro-N-phenylbutanamide
• IUPAC Traditional name: 2,2,3,3,4,4,4-heptafluoro-N-phenylbutanamide
• Synonyms: 4-Diazo-4H-imidazole-5-carboxamide; 5-Diazoimidazole-4-carboxamide; 2,2,3,3,4,4,4-Heptafluoro-N-phenyl-butanamide; 2,2,3,3,4,4,4-Heptafluoro-butyranilide; NSC-404378; Heptafluorobutyranilide

Database IDs

• CAS Number: 7008-85-7; 336-61-8
• PubChem SID: 162260986
• PubChem CID: 9556

CALCULATED PROPERTIES

• Acid pKa: 11.418468
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.7445698
• LogD (pH = 7.4): 3.7445307
• Log P: 3.7445703
• Molar Refractivity: 51.2672 cm^3
• Polarizability: 18.119112 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dimethyl Sulfoxide; Methanol
• Apperance: Light Brown Solid
• Melting Point: >170°C (dec)

Safety Information

• Storage Condition: Refrigerator