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

• ChemBase ID: 116580
• Molecular Formular: C11H11F3N2S
• Molecular Mass: 260.2786496
• Monoisotopic Mass: 260.05950402
• SMILES: C(c1ccc(CSC2=NCCN2)cc1)(F)(F)F
• Canonical SMILES: FC(c1ccc(cc1)CSC1=NCCN1)(F)F
• InChI: InChI=1S/C11H11F3N2S/c12-11(13,14)9-3-1-8(2-4-9)7-17-10-15-5-6-16-10/h1-4H,5-7H2,(H,15,16)
• InChIKey: FZLBSTPCJDVETC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({[4-(trifluoromethyl)phenyl]methyl}sulfanyl)-4,5-dihydro-1H-imidazole
• IUPAC Traditional name: 2-({[4-(trifluoromethyl)phenyl]methyl}sulfanyl)-4,5-dihydro-1H-imidazole
• Synonyms: 2-{[4-(trifluoromethyl)benzyl]thio}-4,5-dihydro-1H-imidazole hydrobromide

Database IDs

• MDL Number: MFCD16661052
• PubChem SID: 162101847
• PubChem CID: 33678746

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.91163874
• LogD (pH = 7.4): 2.0614169
• Log P: 3.2417645
• Molar Refractivity: 62.9022 cm^3
• Polarizability: 23.009657 Å^3
• Polar Surface Area: 24.39 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.21976

Product Information

• Purity: 95+%
• Salt Data: HBr