4-(4-fluorophenyl)-2-(pyrrolidin-2-yl)-1H-imidazole

• ChemBase ID: 277260
• Molecular Formular: C13H14FN3
• Molecular Mass: 231.2687632
• Monoisotopic Mass: 231.11717568
• SMILES: n1c([nH]cc1c1ccc(cc1)F)C1NCCC1
• Canonical SMILES: Fc1ccc(cc1)c1c[nH]c(n1)C1CCCN1
• InChI: InChI=1S/C13H14FN3/c14-10-5-3-9(4-6-10)12-8-16-13(17-12)11-2-1-7-15-11/h3-6,8,11,15H,1-2,7H2,(H,16,17)
• InChIKey: ALHPQZHCDUZSKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-fluorophenyl)-2-(pyrrolidin-2-yl)-1H-imidazole
• IUPAC Traditional name: 4-(4-fluorophenyl)-2-(pyrrolidin-2-yl)-1H-imidazole
• Synonyms: 4-(4-fluorophenyl)-2-(pyrrolidin-2-yl)-1H-imidazole

Database IDs

• MDL Number: MFCD12105656
• PubChem SID: 164333170
• PubChem CID: 43650673

CALCULATED PROPERTIES

• Acid pKa: 12.924634
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.8210278
• LogD (pH = 7.4): 0.53301597
• Log P: 2.2798223
• Molar Refractivity: 63.8547 cm^3
• Polarizability: 25.902882 Å^3
• Polar Surface Area: 40.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.025

Product Information

• Purity: 95%