2-[(5-bromo-2-methylphenyl)methyl]-5-(4-fluorophenyl)thiophene

• ChemBase ID: 797479
• Molecular Formular: C18H14BrFS
• Molecular Mass: 361.2711632
• Monoisotopic Mass: 359.99836167
• SMILES: s1c(ccc1c1ccc(cc1)F)Cc1c(ccc(c1)Br)C
• Canonical SMILES: Fc1ccc(cc1)c1ccc(s1)Cc1cc(Br)ccc1C
• InChI: InChI=1S/C18H14BrFS/c1-12-2-5-15(19)10-14(12)11-17-8-9-18(21-17)13-3-6-16(20)7-4-13/h2-10H,11H2,1H3
• InChIKey: VLRIERSBZHUCOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(5-bromo-2-methylphenyl)methyl]-5-(4-fluorophenyl)thiophene
• IUPAC Traditional name: 2-[(5-bromo-2-methylphenyl)methyl]-5-(4-fluorophenyl)thiophene
• Synonyms: 2-(5-BroMo-2-Methylbenzyl)-5-(4-fluorophenyl)thiophene

Database IDs

• CAS Number: 1030825-20-7

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 7.0467286
• LogD (pH = 7.4): 7.0467286
• Log P: 7.0467286
• Molar Refractivity: 90.6398 cm^3
• Polarizability: 35.37258 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 97%; 98%