1-tert-butyl-6-methyl-4-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile

• ChemBase ID: 44032
• Molecular Formular: C14H14F3N3
• Molecular Mass: 281.2762696
• Monoisotopic Mass: 281.11398212
• SMILES: c12n(cc(c1c(C(F)(F)F)cc(n2)C)C#N)C(C)(C)C
• Canonical SMILES: N#Cc1cn(c2c1c(cc(n2)C)C(F)(F)F)C(C)(C)C
• InChI: InChI=1S/C14H14F3N3/c1-8-5-10(14(15,16)17)11-9(6-18)7-20(12(11)19-8)13(2,3)4/h5,7H,1-4H3
• InChIKey: BXHYVUDCYOCCLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-tert-butyl-6-methyl-4-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile
• IUPAC Traditional name: 1-tert-butyl-6-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridine-3-carbonitrile
• Synonyms: 1-(tert-Butyl)-6-methyl-4-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile

Database IDs

• CAS Number: 1146221-74-0
• MDL Number: MFCD12827797
• PubChem SID: 162048795
• PubChem CID: 45588326

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.364227
• LogD (pH = 7.4): 3.3647413
• Log P: 3.364748
• Molar Refractivity: 69.9293 cm^3
• Polarizability: 25.90845 Å^3
• Polar Surface Area: 41.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 162 - 164 °C; 162-164°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%