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

• ChemBase ID: 33025
• Molecular Formular: C8H4F3IN2
• Molecular Mass: 312.0304396
• Monoisotopic Mass: 311.9371308
• SMILES: c1(cnc2c(c1)c(c[nH]2)I)C(F)(F)F
• Canonical SMILES: FC(c1cnc2c(c1)c(I)c[nH]2)(F)F
• InChI: InChI=1S/C8H4F3IN2/c9-8(10,11)4-1-5-6(12)3-14-7(5)13-2-4/h1-3H,(H,13,14)
• InChIKey: NSRVALWCFIYTLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1142192-57-1
• MDL Number: MFCD11857744
• PubChem SID: 160996332
• PubChem CID: 46736888

CALCULATED PROPERTIES

• Acid pKa: 13.947616
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.0281441
• LogD (pH = 7.4): 3.0285847
• Log P: 3.0285904
• Molar Refractivity: 54.2764 cm^3
• Polarizability: 20.657967 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 205 - 207 °C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%
• Empirical Formula (Hill Notation): C8H4F3IN2

DETAILS

Sigma Aldrich - ADE001013

Other Notes
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