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

• ChemBase ID: 54554
• Molecular Formular: C11H13F3N2Si
• Molecular Mass: 258.3150296
• Monoisotopic Mass: 258.08000962
• SMILES: c1(cnc2c(c1[Si](C)(C)C)cc[nH]2)C(F)(F)F
• Canonical SMILES: FC(c1cnc2c(c1[Si](C)(C)C)cc[nH]2)(F)F
• InChI: InChI=1S/C11H13F3N2Si/c1-17(2,3)9-7-4-5-15-10(7)16-6-8(9)11(12,13)14/h4-6H,1-3H3,(H,15,16)
• InChIKey: FNUJUBLSTKUWMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1261365-59-6
• MDL Number: MFCD18374148
• PubChem SID: 162059317
• PubChem CID: 50987487

CALCULATED PROPERTIES

• Acid pKa: 15.298435
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.7306318
• LogD (pH = 7.4): 3.733365
• Log P: 3.7334
• Molar Refractivity: 56.9775 cm^3
• Polarizability: 23.487469 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Empirical Formula (Hill Notation): C11H13F3N2Si

DETAILS

Sigma Aldrich - ADE001114

Other Notes
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Legal Information
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