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

• ChemBase ID: 54541
• Molecular Formular: C8H4F3IN2
• Molecular Mass: 312.0304396
• Monoisotopic Mass: 311.9371308
• SMILES: c1(cnc2c(c1I)cc[nH]2)C(F)(F)F
• Canonical SMILES: FC(c1cnc2c(c1I)cc[nH]2)(F)F
• InChI: InChI=1S/C8H4F3IN2/c9-8(10,11)5-3-14-7-4(6(5)12)1-2-13-7/h1-3H,(H,13,14)
• InChIKey: GYRRXQBOUNXNLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1261365-97-2
• MDL Number: MFCD18374138
• PubChem SID: 162059304
• PubChem CID: 50989372

CALCULATED PROPERTIES

• Acid pKa: 14.493617
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.0284505
• LogD (pH = 7.4): 3.0285885
• Log P: 3.0285904
• Molar Refractivity: 54.2764 cm^3
• Polarizability: 20.656788 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): C8H4F3IN2

DETAILS

Sigma Aldrich - ADE001103

Other Notes
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