7-tert-butyl-2,4-bis(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile

• ChemBase ID: 44035
• Molecular Formular: C13H10F6N4
• Molecular Mass: 336.2357192
• Monoisotopic Mass: 336.08096566
• SMILES: c12c(c(cn1C(C)(C)C)C#N)c(nc(n2)C(F)(F)F)C(F)(F)F
• Canonical SMILES: N#Cc1cn(c2c1c(nc(n2)C(F)(F)F)C(F)(F)F)C(C)(C)C
• InChI: InChI=1S/C13H10F6N4/c1-11(2,3)23-5-6(4-20)7-8(12(14,15)16)21-10(13(17,18)19)22-9(7)23/h5H,1-3H3
• InChIKey: ROIGHMRWAWPPOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-tert-butyl-2,4-bis(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
• IUPAC Traditional name: 7-tert-butyl-2,4-bis(trifluoromethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile
• Synonyms: 7-(tert-Butyl)-2,4-bis(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile

Database IDs

• MDL Number: MFCD12827800
• PubChem SID: 162048798
• PubChem CID: 45588329

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.362387
• LogD (pH = 7.4): 4.362387
• Log P: 4.362387
• Molar Refractivity: 69.4216 cm^3
• Polarizability: 24.87541 Å^3
• Polar Surface Area: 54.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 118 - 120 °C; 118-120°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%