2-(4-Fluorophenyl)-5-(5-iodo-2-methylbenzyl)thiophene

• Catalog: OFC898566171
• CAS: 898566-17-1
• Category: Fluorinated Thiophenes
• Synonyms: 2-(4-Fluorophenyl)-5-((5-iodo-2-methylphenyl)methyl)thiophene
• Purity: 98%
• MDL Number: MFCD12405593

• IUPAC Name: 2-(4-fluorophenyl)-5-[(5-iodo-2-methylphenyl)methyl]thiophene
• 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
• InChI Key: MGXZKAYHSITHMW-UHFFFAOYSA-N
• Isomeric SMILES: CC1=C(C=C(C=C1)I)CC2=CC=C(S2)C3=CC=C(C=C3)F
• EC Number: 618-312-6

• Molecular Formula: C18H14FIS
• Molecular Weight: 408.27
• Molar Refractivity: 96.85

• XLogP3-AA: 6.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 407.98450 g/mol
• Monoisotopic Mass: 407.98450 g/mol
• Topological Polar Surface Area: 28.2Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 329
• Bioavailability Score: 0.55
• Egan: 1.0
• Ghose: None
• Lipinski: 1.0
• Muegge: 2.0
• Veber: 0.0
• Consensus LogP: 6.1
• MLogP: 5.92
• SILICOS-IT: 7.97
• WLogP: 6.48
• XLogP3: 6.34
• iLogP: 3.79
• BBB Permeant: No
• CYP1A2 Inhibitor: Yes
• CYP2C19 Inhibitor: Yes
• CYP2C9 Inhibitor: Yes
• CYP2D6 Inhibitor: No
• CYP3A4 Inhibitor: No
• GI Absorption: High
• LogKp: -4.29 cm/s
• P-gp Substrate: Yes
• Fraction Csp3: 0.11

• GHS Pictogram: GHS07
• Hazard Statements: H302-H315-H319-H332-H335
• Precautionary Statements: P261-P280-P305+P351+P338