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

• ChemBase ID: 44034
• Molecular Formular: C14H11F6N3
• Molecular Mass: 335.2476592
• Monoisotopic Mass: 335.08571669
• SMILES: c12n(cc(c1c(C(F)(F)F)cc(n2)C(F)(F)F)C#N)C(C)(C)C
• Canonical SMILES: N#Cc1cn(c2c1c(cc(n2)C(F)(F)F)C(F)(F)F)C(C)(C)C
• InChI: InChI=1S/C14H11F6N3/c1-12(2,3)23-6-7(5-21)10-8(13(15,16)17)4-9(14(18,19)20)22-11(10)23/h4,6H,1-3H3
• InChIKey: MCIOEDSQNXCDRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1146221-73-9
• MDL Number: MFCD12827799
• PubChem SID: 162048797
• PubChem CID: 45588328

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.4970765
• LogD (pH = 7.4): 4.4970765
• Log P: 4.4970765
• Molar Refractivity: 70.9395 cm^3
• Polarizability: 25.619669 Å^3
• Polar Surface Area: 41.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 151 - 153 °C; 151-153°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%