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

• ChemBase ID: 797543
• Molecular Formular: C18H14FIS
• Molecular Mass: 408.2716332
• Monoisotopic Mass: 407.98449767
• SMILES: s1c(ccc1Cc1c(ccc(c1)I)C)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)c1ccc(s1)Cc1cc(I)ccc1C
• InChI: InChI=1S/C18H14FIS/c1-12-2-7-16(20)10-14(12)11-17-8-9-18(21-17)13-3-5-15(19)6-4-13/h2-10H,11H2,1H3
• InChIKey: MGXZKAYHSITHMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-fluorophenyl)-5-[(5-iodo-2-methylphenyl)methyl]thiophene
• IUPAC Traditional name: 2-(4-fluorophenyl)-5-[(5-iodo-2-methylphenyl)methyl]thiophene
• Synonyms: 2-(4-Fluorophenyl)-5-[(5-iodo-2-methylphenyl)methyl]thiophene

Database IDs

• CAS Number: 898566-17-1

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 7.2069206
• LogD (pH = 7.4): 7.2069206
• Log P: 7.2069206
• Molar Refractivity: 96.3795 cm^3
• Polarizability: 37.668922 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 97%