5-(trifluoromethyl)-4-[2-(trimethylsilyl)ethynyl]-1H-pyrrolo[2,3-b]pyridine

• ChemBase ID: 54559
• Molecular Formular: C13H13F3N2Si
• Molecular Mass: 282.3364296
• Monoisotopic Mass: 282.08000962
• SMILES: c1(cnc2c(c1C#C[Si](C)(C)C)cc[nH]2)C(F)(F)F
• Canonical SMILES: C[Si](C#Cc1c2cc[nH]c2ncc1C(F)(F)F)(C)C
• InChI: InChI=1S/C13H13F3N2Si/c1-19(2,3)7-5-9-10-4-6-17-12(10)18-8-11(9)13(14,15)16/h4,6,8H,1-3H3,(H,17,18)
• InChIKey: NWYBHFXLBJIPMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(trifluoromethyl)-4-[2-(trimethylsilyl)ethynyl]-1H-pyrrolo[2,3-b]pyridine
• IUPAC Traditional name: 5-(trifluoromethyl)-4-[2-(trimethylsilyl)ethynyl]-1H-pyrrolo[2,3-b]pyridine
• Synonyms: 5-(Trifluoromethyl)-4-((trimethylsilyl)ethynyl)-1H-pyrrolo[2,3-b]pyridine; 5-(Trifluoromethyl)-4-((trimethylsilyl)ethynyl)-1H-pyrrolo[2,3-b]pyridine

Database IDs

• CAS Number: 1261365-60-9
• MDL Number: MFCD18374151
• PubChem SID: 162059322
• PubChem CID: 50987485

CALCULATED PROPERTIES

• Acid pKa: 14.404944
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.146325
• LogD (pH = 7.4): 4.147979
• Log P: 4.148
• Molar Refractivity: 61.1505 cm^3
• Polarizability: 26.045279 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Empirical Formula (Hill Notation): C13H13F3N2Si

DETAILS

Sigma Aldrich - ADE001117

Other Notes
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