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

• ChemBase ID: 798520
• Molecular Formular: C17H18F3N3O3
• Molecular Mass: 369.3383296
• Monoisotopic Mass: 369.13002611
• SMILES: c1(c(cc(cc1)N1C(=O)N(C(C1=O)(C)C)CCCCO)C(F)(F)F)C#N
• Canonical SMILES: OCCCCN1C(=O)N(C(=O)C1(C)C)c1ccc(c(c1)C(F)(F)F)C#N
• InChI: InChI=1S/C17H18F3N3O3/c1-16(2)14(25)23(15(26)22(16)7-3-4-8-24)12-6-5-11(10-21)13(9-12)17(18,19)20/h5-6,9,24H,3-4,7-8H2,1-2H3
• InChIKey: ARBYGDBJECGMGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(4-hydroxybutyl)-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
• IUPAC Traditional name: 4-[3-(4-hydroxybutyl)-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
• Synonyms: 4-(3-(4-hydroxybutyl)-4,4-dimethyl-2,5-dioxo-1-imidazolidinyl)-2-(trifluoromethyl)benzonitrile

Database IDs

• CAS Number: 154992-24-2

CALCULATED PROPERTIES

• Acid pKa: 15.972543
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2777853
• LogD (pH = 7.4): 2.2777853
• Log P: 2.2777853
• Molar Refractivity: 87.3219 cm^3
• Polarizability: 32.283257 Å^3
• Polar Surface Area: 84.64 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%