2-(2-phenyl-1H-imidazol-1-yl)-N-(2,2,2-trifluoroethyl)acetamide

• ChemBase ID: 599159
• Molecular Formular: C13H12F3N3O
• Molecular Mass: 283.2490896
• Monoisotopic Mass: 283.09324668
• SMILES: n1(c(ncc1)c1ccccc1)CC(=O)NCC(F)(F)F
• Canonical SMILES: O=C(Cn1ccnc1c1ccccc1)NCC(F)(F)F
• InChI: InChI=1S/C13H12F3N3O/c14-13(15,16)9-18-11(20)8-19-7-6-17-12(19)10-4-2-1-3-5-10/h1-7H,8-9H2,(H,18,20)
• InChIKey: SCBUTYMROGVVIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-phenyl-1H-imidazol-1-yl)-N-(2,2,2-trifluoroethyl)acetamide
• IUPAC Traditional name: 2-(2-phenylimidazol-1-yl)-N-(2,2,2-trifluoroethyl)acetamide
• Synonyms: 2-(2-phenyl-1H-imidazol-1-yl)-N-(2,2,2-trifluoroethyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.697854
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3906072
• LogD (pH = 7.4): 1.9323434
• Log P: 1.9530351
• Molar Refractivity: 77.2647 cm^3
• Polarizability: 25.25369 Å^3
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 1.68
• LOG S: -2.7
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 5