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

• ChemBase ID: 277261
• Molecular Formular: C13H14FN3
• Molecular Mass: 231.2687632
• Monoisotopic Mass: 231.11717568
• SMILES: n1c(c[nH]c1C1NCCC1)c1c(F)cccc1
• Canonical SMILES: Fc1ccccc1c1c[nH]c(n1)C1CCCN1
• InChI: InChI=1S/C13H14FN3/c14-10-5-2-1-4-9(10)12-8-16-13(17-12)11-6-3-7-15-11/h1-2,4-5,8,11,15H,3,6-7H2,(H,16,17)
• InChIKey: JLIXAWCCHPMDBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12105640
• PubChem SID: 164333171
• PubChem CID: 43650641

CALCULATED PROPERTIES

• Acid pKa: 12.223512
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.8144762
• LogD (pH = 7.4): 0.5539232
• Log P: 2.2798223
• Molar Refractivity: 63.8547 cm^3
• Polarizability: 25.910534 Å^3
• Polar Surface Area: 40.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 111 - 113°C
• Hydrophobicity(logP): 2.025

Product Information

• Purity: 95%