6-(Trifluoromethoxy)-1H-indole

• Catalog: OFC467451918
• CAS: 467451-91-8
• Category: Fluorinated Indoles
• Synonyms: 6-(Trifluoromethoxy)Indole
• Purity: 97%
• MDL Number: MFCD01632176

• IUPAC Name: 6-(trifluoromethoxy)-1H-indole
• InChI: InChI=1S/C9H6F3NO/c10-9(11,12)14-7-2-1-6-3-4-13-8(6)5-7/h1-5,13H
• InChI Key: DODJNBPQUZSJKO-UHFFFAOYSA-N
• Isomeric SMILES: C1=CC(=CC2=C1C=CN2)OC(F)(F)F

• Molecular Formula: C9H6F3NO
• Molecular Weight: 201.15
• Molar Refractivity: 44.98
• Storage: Inert atmosphere, 2-8 °C

• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 201.04014830 g/mol
• Monoisotopic Mass: 201.04014830 g/mol
• Topological Polar Surface Area: 25Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 207
• Bioavailability Score: 0.55
• Egan: 0.0
• Ghose: None
• Lipinski: 0.0
• Muegge: 0.0
• Veber: 0.0
• Consensus LogP: 2.83
• MLogP: 1.68
• SILICOS-IT: 3.01
• WLogP: 4.33
• XLogP3: 3.23
• iLogP: 1.91
• BBB Permeant: Yes
• CYP1A2 Inhibitor: Yes
• CYP2C19 Inhibitor: No
• CYP2C9 Inhibitor: No
• CYP2D6 Inhibitor: No
• CYP3A4 Inhibitor: No
• GI Absorption: High
• LogKp: -5.23 cm/s
• P-gp Substrate: No
• Fraction Csp3: 0.11

• GHS Pictogram: GHS07
• Hazard Statements: H302-H317
• Precautionary Statements: P280