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

• ChemBase ID: 65655
• Molecular Formular: C8H3F3I2N2
• Molecular Mass: 437.9269696
• Monoisotopic Mass: 437.83377877
• SMILES: c1(cnc2c(c1I)c(c[nH]2)I)C(F)(F)F
• Canonical SMILES: FC(c1cnc2c(c1I)c(I)c[nH]2)(F)F
• InChI: InChI=1S/C8H3F3I2N2/c9-8(10,11)3-1-14-7-5(6(3)13)4(12)2-15-7/h1-2H,(H,14,15)
• InChIKey: ZLYKZZFHRXJRHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD20487021
• PubChem SID: 162031394
• PubChem CID: 50989368

CALCULATED PROPERTIES

• Acid pKa: 13.139712
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.9575114
• LogD (pH = 7.4): 3.9575338
• Log P: 3.9575348
• Molar Refractivity: 67.6389 cm^3
• Polarizability: 26.276302 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): C8H3F3I2N2

DETAILS

Sigma Aldrich - ADE001127

Other Notes
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