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

• ChemBase ID: 54553
• Molecular Formular: C9H7F3N2
• Molecular Mass: 200.1604896
• Monoisotopic Mass: 200.05613289
• SMILES: c1(cnc2c(c1C)cc[nH]2)C(F)(F)F
• Canonical SMILES: FC(c1cnc2c(c1C)cc[nH]2)(F)F
• InChI: InChI=1S/C9H7F3N2/c1-5-6-2-3-13-8(6)14-4-7(5)9(10,11)12/h2-4H,1H3,(H,13,14)
• InChIKey: BNRHXVANPMHJQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18374147
• PubChem SID: 162059316
• PubChem CID: 50987699

CALCULATED PROPERTIES

• Acid pKa: 15.202333
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.5890815
• LogD (pH = 7.4): 2.6127553
• Log P: 2.6130674
• Molar Refractivity: 45.9551 cm^3
• Polarizability: 16.85562 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Empirical Formula (Hill Notation): C9H7F3N2

DETAILS

Sigma Aldrich - ADE001113

Other Notes
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Legal Information
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