3-Thiophenecarboxylic acid, 5-bromo-2-[(2,2,2-trifluoroacetyl)amino]-, ethyl ester

• Catalog: OFC2044706514
• CAS: 2044706-51-4
• Category: Fluorinated Esters
• Purity: 97%
• MDL Number: MFCD30536240

• IUPAC Name: ethyl 5-bromo-2-[(2,2,2-trifluoroacetyl)amino]thiophene-3-carboxylate
• InChI: InChI=1S/C9H7BrF3NO3S/c1-2-17-7(15)4-3-5(10)18-6(4)14-8(16)9(11,12)13/h3H,2H2,1H3,(H,14,16)
• InChI Key: FHUJFYAHUHERBE-UHFFFAOYSA-N
• Isomeric SMILES: CCOC(=O)C1=C(SC(=C1)Br)NC(=O)C(F)(F)F

• Molecular Formula: C9H7BrF3NO3S
• Molecular Weight: 346.12
• Molar Refractivity: 62.61

• XLogP3-AA: 4
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 4
• Exact Mass: 344.92821 g/mol
• Monoisotopic Mass: 344.92821 g/mol
• Topological Polar Surface Area: 83.6Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 340
• Bioavailability Score: 0.55
• Egan: 0.0
• Ghose: None
• Lipinski: 0.0
• Muegge: 0.0
• Veber: 0.0
• Consensus LogP: 3.28
• MLogP: 1.9
• SILICOS-IT: 3.7
• WLogP: 4.26
• XLogP3: 4.02
• iLogP: 2.53
• BBB Permeant: No
• CYP1A2 Inhibitor: Yes
• CYP2C19 Inhibitor: Yes
• CYP2C9 Inhibitor: Yes
• CYP2D6 Inhibitor: No
• CYP3A4 Inhibitor: No
• GI Absorption: High
• LogKp: -5.56 cm/s
• P-gp Substrate: No
• Fraction Csp3: 0.33