3-(Trifluoromethyl)thiophene-2-carboxylic acid

• Catalog: OFC767337597
• CAS: 767337-59-7
• Category: Fluorinated Thiophenes
• Purity: 98%
• MDL Number: MFCD20657880

• IUPAC Name: 3-(trifluoromethyl)thiophene-2-carboxylic acid
• InChI: InChI=1S/C6H3F3O2S/c7-6(8,9)3-1-2-12-4(3)5(10)11/h1-2H,(H,10,11)
• InChI Key: RORUTVAAZYUSSQ-UHFFFAOYSA-N
• Isomeric SMILES: C1=CSC(=C1C(F)(F)F)C(=O)O

• Molecular Formula: C6H3F3O2S
• Molecular Weight: 196.15
• Molar Refractivity: 36.28

• XLogP3-AA: 2.3
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 1
• Exact Mass: 195.98058499 g/mol
• Monoisotopic Mass: 195.98058499 g/mol
• Topological Polar Surface Area: 65.5Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 192
• Bioavailability Score: 0.56
• Egan: 0.0
• Ghose: None
• Lipinski: 0.0
• Muegge: 1.0
• Veber: 0.0
• Consensus LogP: 2.39
• MLogP: 1.69
• SILICOS-IT: 2.97
• WLogP: 3.62
• XLogP3: 2.35
• iLogP: 1.32
• BBB Permeant: Yes
• CYP1A2 Inhibitor: No
• CYP2C19 Inhibitor: No
• CYP2C9 Inhibitor: No
• CYP2D6 Inhibitor: No
• CYP3A4 Inhibitor: No
• GI Absorption: High
• LogKp: -5.83 cm/s
• P-gp Substrate: No
• Fraction Csp3: 0.17

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