3-[1-(2,3,4-trifluorophenyl)-1H-imidazol-2-yl]benzonitrile

• ChemBase ID: 829487
• Molecular Formular: C16H8F3N3
• Molecular Mass: 299.2500296
• Monoisotopic Mass: 299.06703193
• SMILES: n1(c(ncc1)c1cc(C#N)ccc1)c1c(c(c(cc1)F)F)F
• Canonical SMILES: N#Cc1cccc(c1)c1nccn1c1ccc(c(c1F)F)F
• InChI: InChI=1S/C16H8F3N3/c17-12-4-5-13(15(19)14(12)18)22-7-6-21-16(22)11-3-1-2-10(8-11)9-20/h1-8H
• InChIKey: BGUGRTNWPVUUFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(2,3,4-trifluorophenyl)-1H-imidazol-2-yl]benzonitrile
• IUPAC Traditional name: 3-[1-(2,3,4-trifluorophenyl)imidazol-2-yl]benzonitrile
• Synonyms: 3-[1-(2,3,4-trifluorophenyl)-1H-imidazol-2-yl]benzonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.651165
• LogD (pH = 7.4): 4.036142
• Log P: 4.0453825
• Molar Refractivity: 95.4788 cm^3
• Polarizability: 28.527601 Å^3
• Polar Surface Area: 41.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 4.06
• LOG S: -5.12
• Polar Surface Area: 41.61 Å^2
• Rotatable Bonds: 2