1-{2-[4-(trifluoromethyl)phenyl]ethyl}-1H-imidazole

• ChemBase ID: 687121
• Molecular Formular: C12H11F3N2
• Molecular Mass: 240.2243496
• Monoisotopic Mass: 240.08743302
• SMILES: C(c1ccc(cc1)CCn1cncc1)(F)(F)F
• Canonical SMILES: FC(c1ccc(cc1)CCn1cncc1)(F)F
• InChI: InChI=1S/C12H11F3N2/c13-12(14,15)11-3-1-10(2-4-11)5-7-17-8-6-16-9-17/h1-4,6,8-9H,5,7H2
• InChIKey: VLTPUWOGFWGGNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[4-(trifluoromethyl)phenyl]ethyl}-1H-imidazole
• IUPAC Traditional name: 1-{2-[4-(trifluoromethyl)phenyl]ethyl}imidazole
• Synonyms: 1-{2-[4-(trifluoromethyl)phenyl]ethyl}-1H-imidazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.4368508
• LogD (pH = 7.4): 2.901063
• Log P: 2.9694347
• Molar Refractivity: 59.2508 cm^3
• Polarizability: 21.33698 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 1
• H Donor: 0
• Log P: 2.28
• LOG S: -2.9
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 4