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

• ChemBase ID: 45086
• Molecular Formular: C13H12F3N3
• Molecular Mass: 267.2496896
• Monoisotopic Mass: 267.09833206
• SMILES: n1(c2c(c(c1)C#N)c(C(F)(F)F)ccn2)C(C)(C)C
• Canonical SMILES: N#Cc1cn(c2c1c(ccn2)C(F)(F)F)C(C)(C)C
• InChI: InChI=1S/C13H12F3N3/c1-12(2,3)19-7-8(6-17)10-9(13(14,15)16)4-5-18-11(10)19/h4-5,7H,1-3H3
• InChIKey: MZYMBYQKJOGFEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1146221-86-4
• MDL Number: MFCD12827805
• PubChem SID: 162049849
• PubChem CID: 45588333

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.2332904
• LogD (pH = 7.4): 3.2333767
• Log P: 3.233378
• Molar Refractivity: 65.3378 cm^3
• Polarizability: 24.163136 Å^3
• Polar Surface Area: 41.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 173 - 176 °C; 173-176°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%