4-bromo-2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine

• ChemBase ID: 58865
• Molecular Formular: C8H4BrF3N2
• Molecular Mass: 265.0299696
• Monoisotopic Mass: 263.9509948
• SMILES: c12c(c(ccn1)Br)cc([nH]2)C(F)(F)F
• Canonical SMILES: Brc1ccnc2c1cc([nH]2)C(F)(F)F
• InChI: InChI=1S/C8H4BrF3N2/c9-5-1-2-13-7-4(5)3-6(14-7)8(10,11)12/h1-3H,(H,13,14)
• InChIKey: KGQCJUOLKGWKSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine
• IUPAC Traditional name: 4-bromo-2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine
• Synonyms: 4-Bromo-2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine

Database IDs

• MDL Number: MFCD18258887
• PubChem SID: 162063628
• PubChem CID: 54772455

CALCULATED PROPERTIES

• Acid pKa: 11.993375
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.7878232
• LogD (pH = 7.4): 2.7883825
• Log P: 2.7883997
• Molar Refractivity: 48.4142 cm^3
• Polarizability: 18.266693 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%