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

• ChemBase ID: 33023
• Molecular Formular: C8H5F3N2
• Molecular Mass: 186.1339096
• Monoisotopic Mass: 186.04048283
• SMILES: c1c(cnc2c1cc[nH]2)C(F)(F)F
• Canonical SMILES: FC(c1cnc2c(c1)cc[nH]2)(F)F
• InChI: InChI=1S/C8H5F3N2/c9-8(10,11)6-3-5-1-2-12-7(5)13-4-6/h1-4H,(H,12,13)
• InChIKey: KHAGHXUTEFDDOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1036027-54-9
• MDL Number: MFCD06659680
• PubChem SID: 160996330
• PubChem CID: 30772117

CALCULATED PROPERTIES

• Acid pKa: 15.297869
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.0970373
• LogD (pH = 7.4): 2.099613
• Log P: 2.0996459
• Molar Refractivity: 40.9139 cm^3
• Polarizability: 15.125272 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 166 °C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%
• Empirical Formula (Hill Notation): C8H5F3N2

DETAILS

Sigma Aldrich - ADE000933

Other Notes
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