2-(2-nitro-1H-imidazol-1-yl)-N-(2,2,3,3,3-pentafluoropropyl)acetamide

• ChemBase ID: 127227
• Molecular Formular: C8H7F5N4O3
• Molecular Mass: 302.158196
• Monoisotopic Mass: 302.0438312
• SMILES: O=[N+]([O-])c1nccn1CC(=O)NCC(F)(F)C(F)(F)F
• Canonical SMILES: O=C(Cn1ccnc1[N+](=O)[O-])NCC(C(F)(F)F)(F)F
• InChI: InChI=1S/C8H7F5N4O3/c9-7(10,8(11,12)13)4-15-5(18)3-16-2-1-14-6(16)17(19)20/h1-2H,3-4H2,(H,15,18)
• InChIKey: JGGDSDPOPRWSCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-nitro-1H-imidazol-1-yl)-N-(2,2,3,3,3-pentafluoropropyl)acetamide
• IUPAC Traditional name: 2-(2-nitroimidazol-1-yl)-N-(2,2,3,3,3-pentafluoropropyl)acetamide
• Synonyms: NSC-684681; EF-5; EF5

Database IDs

• CAS Number: 152721-37-4
• PubChem SID: 162221549
• PubChem CID: 389053
• Chemspider ID: 344807
• Unique Ingredient Identifier: 383HJ2T87O
• Wikipedia Title: EF5

CALCULATED PROPERTIES

• Acid pKa: 8.702497
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2529005
• LogD (pH = 7.4): 1.2344832
• Log P: 1.2531418
• Molar Refractivity: 53.6291 cm^3
• Polarizability: 19.321753 Å^3
• Polar Surface Area: 92.74 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true