(5-Bromo-2-methylphenyl)(5-(4-fluorophenyl)thiophen-2-yl)methanone

• Catalog: OFC1132832757
• CAS: 1132832-75-7
• Category: Fluorinated Thiophenes
• Synonyms: 2-(5-Bromo-2-methylbenzoyl)-5-(4-fluorophenyl)thiophene
• Purity: 95%
• MDL Number: MFCD25977368

• IUPAC Name: (5-bromo-2-methylphenyl)-[5-(4-fluorophenyl)thiophen-2-yl]methanone
• InChI: InChI=1S/C18H12BrFOS/c1-11-2-5-13(19)10-15(11)18(21)17-9-8-16(22-17)12-3-6-14(20)7-4-12/h2-10H,1H3
• InChI Key: DSNLQVKYUASMTN-UHFFFAOYSA-N
• Isomeric SMILES: CC1=C(C=C(C=C1)Br)C(=O)C2=CC=C(S2)C3=CC=C(C=C3)F

• Molecular Formula: C18H12BrFOS
• Molecular Weight: 375.25
• Molar Refractivity: 92.25

• XLogP3-AA: 6.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 373.97763 g/mol
• Monoisotopic Mass: 373.97763 g/mol
• Topological Polar Surface Area: 45.3Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 397
• Bioavailability Score: 0.55
• Egan: 1.0
• Ghose: None
• Lipinski: 1.0
• Muegge: 1.0
• Veber: 0.0
• Consensus LogP: 5.55
• MLogP: 4.66
• SILICOS-IT: 7.21
• WLogP: 6.28
• XLogP3: 6.1
• iLogP: 3.49
• BBB Permeant: No
• CYP1A2 Inhibitor: Yes
• CYP2C19 Inhibitor: Yes
• CYP2C9 Inhibitor: Yes
• CYP2D6 Inhibitor: No
• CYP3A4 Inhibitor: No
• GI Absorption: High
• LogKp: -4.26 cm/s
• P-gp Substrate: No
• Fraction Csp3: 0.06