2-(chloromethyl)-1-(2,2,2-trifluoroethyl)-1H-imidazole hydrochloride

• ChemBase ID: 269234
• Molecular Formular: C6H7Cl2F3N2
• Molecular Mass: 235.0343896
• Monoisotopic Mass: 233.99383825
• SMILES: n1(c(ncc1)CCl)CC(F)(F)F.Cl
• Canonical SMILES: ClCc1nccn1CC(F)(F)F.Cl
• InChI: InChI=1S/C6H6ClF3N2.ClH/c7-3-5-11-1-2-12(5)4-6(8,9)10;/h1-2H,3-4H2;1H
• InChIKey: UKSYSNBTTVWGSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(chloromethyl)-1-(2,2,2-trifluoroethyl)-1H-imidazole hydrochloride
• IUPAC Traditional name: 2-(chloromethyl)-1-(2,2,2-trifluoroethyl)imidazole hydrochloride
• Synonyms: 2-(chloromethyl)-1-(2,2,2-trifluoroethyl)-1H-imidazole hydrochloride

Database IDs

• MDL Number: MFCD16817527
• PubChem SID: 164325144
• PubChem CID: 22938672

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.1988021
• LogD (pH = 7.4): 1.6797725
• Log P: 1.6939566
• Molar Refractivity: 38.5535 cm^3
• Polarizability: 14.083811 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.842

Product Information

• Purity: 95%