2-(4-bromophenoxymethyl)-1-(difluoromethyl)-1H-imidazole

• ChemBase ID: 275123
• Molecular Formular: C11H9BrF2N2O
• Molecular Mass: 303.1027664
• Monoisotopic Mass: 301.98663136
• SMILES: n1(c(ncc1)COc1ccc(Br)cc1)C(F)F
• Canonical SMILES: Brc1ccc(cc1)OCc1nccn1C(F)F
• InChI: InChI=1S/C11H9BrF2N2O/c12-8-1-3-9(4-2-8)17-7-10-15-5-6-16(10)11(13)14/h1-6,11H,7H2
• InChIKey: OPXUTGJNKGTDQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-bromophenoxymethyl)-1-(difluoromethyl)-1H-imidazole
• IUPAC Traditional name: 2-(4-bromophenoxymethyl)-1-(difluoromethyl)imidazole
• Synonyms: 2-(4-bromophenoxymethyl)-1-(difluoromethyl)-1H-imidazole

Database IDs

• MDL Number: MFCD11102617
• PubChem SID: 164331033
• PubChem CID: 43088420

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.250141
• LogD (pH = 7.4): 3.4113255
• Log P: 3.4139311
• Molar Refractivity: 61.944 cm^3
• Polarizability: 23.60217 Å^3
• Polar Surface Area: 27.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 61 - 63°C
• Hydrophobicity(logP): 2.973

Product Information

• Purity: 95%