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

• ChemBase ID: 54542
• Molecular Formular: C8H4ClF3N2
• Molecular Mass: 220.5789696
• Monoisotopic Mass: 220.00151048
• SMILES: c1(cnc2c(c1Cl)cc[nH]2)C(F)(F)F
• Canonical SMILES: FC(c1cnc2c(c1Cl)cc[nH]2)(F)F
• InChI: InChI=1S/C8H4ClF3N2/c9-6-4-1-2-13-7(4)14-3-5(6)8(10,11)12/h1-3H,(H,13,14)
• InChIKey: ATLADCFKPSZUNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1196507-58-0
• MDL Number: MFCD15529110
• PubChem SID: 162059305
• PubChem CID: 50989371

CALCULATED PROPERTIES

• Acid pKa: 14.203496
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.7034473
• LogD (pH = 7.4): 2.7036874
• Log P: 2.7036905
• Molar Refractivity: 45.7187 cm^3
• Polarizability: 17.143108 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): C8H4ClF3N2

DETAILS

Sigma Aldrich - ADE001104

Other Notes
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