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

• ChemBase ID: 54545
• Molecular Formular: C11H11F3N2O2
• Molecular Mass: 260.2124496
• Monoisotopic Mass: 260.07726226
• SMILES: c1(cnc2c(c1C(OC)OC)cc[nH]2)C(F)(F)F
• Canonical SMILES: COC(c1c2cc[nH]c2ncc1C(F)(F)F)OC
• InChI: InChI=1S/C11H11F3N2O2/c1-17-10(18-2)8-6-3-4-15-9(6)16-5-7(8)11(12,13)14/h3-5,10H,1-2H3,(H,15,16)
• InChIKey: WJIYSKYEYSCWQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1261365-40-5
• MDL Number: MFCD18374141
• PubChem SID: 162059308
• PubChem CID: 50989167

CALCULATED PROPERTIES

• Acid pKa: 14.58224
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.253234
• LogD (pH = 7.4): 2.2543113
• Log P: 2.2543252
• Molar Refractivity: 58.2621 cm^3
• Polarizability: 22.07703 Å^3
• Polar Surface Area: 47.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Empirical Formula (Hill Notation): C11H11F3N2O2

DETAILS

Sigma Aldrich - ADE001107

Other Notes
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Legal Information
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