2-{[(4-fluorophenyl)methyl]sulfanyl}-4,5-dihydro-1H-imidazole

• ChemBase ID: 116582
• Molecular Formular: C10H11FN2S
• Molecular Mass: 210.2711432
• Monoisotopic Mass: 210.06269758
• SMILES: C1(=NCCN1)SCc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CSC1=NCCN1
• InChI: InChI=1S/C10H11FN2S/c11-9-3-1-8(2-4-9)7-14-10-12-5-6-13-10/h1-4H,5-7H2,(H,12,13)
• InChIKey: YQOUAFSQWUOMIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(4-fluorophenyl)methyl]sulfanyl}-4,5-dihydro-1H-imidazole
• IUPAC Traditional name: 2-{[(4-fluorophenyl)methyl]sulfanyl}-4,5-dihydro-1H-imidazole
• Synonyms: 2-[(4-fluorobenzyl)thio]-4,5-dihydro-1H-imidazole hydrochloride

Database IDs

• MDL Number: MFCD00484352
• PubChem SID: 162101578
• PubChem CID: 1711660

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.17649223
• LogD (pH = 7.4): 1.3262705
• Log P: 2.506618
• Molar Refractivity: 57.1449 cm^3
• Polarizability: 21.575428 Å^3
• Polar Surface Area: 24.39 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.438

Product Information

• Purity: 95+%
• Salt Data: HCl