5-chloro-2-[3-(trifluoromethyl)phenyl]-1H-imidazole

• ChemBase ID: 803489
• Molecular Formular: C10H6ClF3N2
• Molecular Mass: 246.6162496
• Monoisotopic Mass: 246.01716054
• SMILES: [nH]1c(ncc1Cl)c1cc(ccc1)C(F)(F)F
• Canonical SMILES: Clc1cnc([nH]1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C10H6ClF3N2/c11-8-5-15-9(16-8)6-2-1-3-7(4-6)10(12,13)14/h1-5H,(H,15,16)
• InChIKey: DXUFOMBXBOSZQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2-[3-(trifluoromethyl)phenyl]-1H-imidazole
• IUPAC Traditional name: 4-chloro-2-[3-(trifluoromethyl)phenyl]-3H-imidazole
• Synonyms: 5-CHLORO-2-[3-(TRIFLUOROMETHYL)PHENYL]-1H-IMIDAZOLE

CALCULATED PROPERTIES

• Acid pKa: 9.65053
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.9662116
• LogD (pH = 7.4): 3.0726972
• Log P: 3.0764499
• Molar Refractivity: 64.894 cm^3
• Polarizability: 20.472145 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%