4-[3-(cyanomethyl)-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile

• ChemBase ID: 129326
• Molecular Formular: C15H11F3N4O2
• Molecular Mass: 336.2686496
• Monoisotopic Mass: 336.08341027
• SMILES: O=C1N(CC#N)C(C)(C)C(=O)N1c1cc(C(F)(F)F)c(cc1)C#N
• Canonical SMILES: N#CCN1C(=O)N(C(=O)C1(C)C)c1ccc(c(c1)C(F)(F)F)C#N
• InChI: InChI=1S/C15H11F3N4O2/c1-14(2)12(23)22(13(24)21(14)6-5-19)10-4-3-9(8-20)11(7-10)15(16,17)18/h3-4,7H,6H2,1-2H3
• InChIKey: ZVWXHSNUBLIKJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(cyanomethyl)-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
• IUPAC Traditional name: 4-[3-(cyanomethyl)-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
• Synonyms: RU-58642

Database IDs

• CAS Number: 143782-63-2
• PubChem SID: 162223620
• PubChem CID: 9840708
• Wikipedia Title: RU-58642

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.9264971
• LogD (pH = 7.4): 1.9264971
• Log P: 1.9264971
• Molar Refractivity: 76.5835 cm^3
• Polarizability: 27.903572 Å^3
• Polar Surface Area: 88.2 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true