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

• ChemBase ID: 54546
• Molecular Formular: C9H4F3N3
• Molecular Mass: 211.1433696
• Monoisotopic Mass: 211.0357318
• SMILES: c1(cnc2c(c1C#N)cc[nH]2)C(F)(F)F
• Canonical SMILES: N#Cc1c(cnc2c1cc[nH]2)C(F)(F)F
• InChI: InChI=1S/C9H4F3N3/c10-9(11,12)7-4-15-8-5(1-2-14-8)6(7)3-13/h1-2,4H,(H,14,15)
• InChIKey: MIYMIGHPGAEBEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1261365-58-5
• MDL Number: MFCD18374142
• PubChem SID: 162059309
• PubChem CID: 50989369

CALCULATED PROPERTIES

• Acid pKa: 14.082625
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9557419
• LogD (pH = 7.4): 1.955742
• Log P: 1.9557421
• Molar Refractivity: 46.6355 cm^3
• Polarizability: 17.005968 Å^3
• Polar Surface Area: 52.47 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): C9H4F3N3

DETAILS

Sigma Aldrich - ADE001108

Other Notes
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