3-bromo-5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine

• ChemBase ID: 43997
• Molecular Formular: C8H4BrF3N2
• Molecular Mass: 265.0299696
• Monoisotopic Mass: 263.9509948
• SMILES: c1c(cnc2c1c(c[nH]2)Br)C(F)(F)F
• Canonical SMILES: FC(c1cnc2c(c1)c(Br)c[nH]2)(F)F
• InChI: InChI=1S/C8H4BrF3N2/c9-6-3-14-7-5(6)1-4(2-13-7)8(10,11)12/h1-3H,(H,13,14)
• InChIKey: VIYSXRUBYNGMDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine
• IUPAC Traditional name: 3-bromo-5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine
• Synonyms: 3-Bromo-5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine

Database IDs

• CAS Number: 1048914-10-8
• MDL Number: MFCD11100245
• PubChem SID: 162048760
• PubChem CID: 30772125

CALCULATED PROPERTIES

• Acid pKa: 13.866053
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.8679712
• LogD (pH = 7.4): 2.868393
• Log P: 2.8683984
• Molar Refractivity: 48.5367 cm^3
• Polarizability: 18.266499 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 177 °C; 177°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%