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

• ChemBase ID: 289191
• Molecular Formular: C8H5F3N2
• Molecular Mass: 186.1339096
• Monoisotopic Mass: 186.04048283
• SMILES: FC(c1cnc2c([nH]cc2)c1)(F)F
• Canonical SMILES: FC(c1cnc2c(c1)[nH]cc2)(F)F
• InChI: InChI=1S/C8H5F3N2/c9-8(10,11)5-3-7-6(13-4-5)1-2-12-7/h1-4,12H
• InChIKey: SMLPVLYYZMPXBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridine
• IUPAC Traditional name: 6-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridine
• Synonyms: 6-(Trifluoromethyl)-1H-pyrrolo[3,2-b]pyridine

Database IDs

• CAS Number: 1190311-44-4
• PubChem SID: 180674722
• PubChem CID: 46856435

CALCULATED PROPERTIES

• Acid pKa: 14.111586
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.111075
• LogD (pH = 7.4): 2.1179457
• Log P: 2.1180341
• Molar Refractivity: 40.5893 cm^3
• Polarizability: 15.725298 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%