2-(5-Bromo-2-methylbenzyl)-5-(4-fluorophenyl)thiophene

• Catalog: OFC1030825207
• CAS: 1030825-20-7
• Category: Fluorinated Thiophenes
• Synonyms: Thiophene, 2-[(5-bromo-2-methylphenyl)methyl]-5-(4-fluorophenyl)-
• Purity: 98%
• MDL Number: MFCD21496340

• IUPAC Name: 2-[(5-bromo-2-methylphenyl)methyl]-5-(4-fluorophenyl)thiophene
• 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
• InChI Key: VLRIERSBZHUCOW-UHFFFAOYSA-N
• Isomeric SMILES: CC1=C(C=C(C=C1)Br)CC2=CC=C(S2)C3=CC=C(C=C3)F
• EC Number: 807-103-7

• Molecular Formula: C18H14BrFS
• Molecular Weight: 361.27
• Molar Refractivity: 91.83

• XLogP3-AA: 6.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 359.99836 g/mol
• Monoisotopic Mass: 359.99836 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: 6.06
• MLogP: 5.81
• SILICOS-IT: 7.68
• WLogP: 6.64
• XLogP3: 6.38
• iLogP: 3.81
• BBB Permeant: No
• CYP1A2 Inhibitor: Yes
• CYP2C19 Inhibitor: Yes
• CYP2C9 Inhibitor: Yes
• CYP2D6 Inhibitor: No
• CYP3A4 Inhibitor: No
• GI Absorption: Low
• LogKp: -3.97 cm/s
• P-gp Substrate: Yes
• Fraction Csp3: 0.11

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