4-bromo-1-(difluoromethyl)-5-methyl-1H-pyrrole-2-carbonitrile

• ChemBase ID: 310018
• Molecular Formular: C7H5BrF2N2
• Molecular Mass: 235.0288064
• Monoisotopic Mass: 233.96041661
• SMILES: n1(c(cc(c1C)Br)C#N)C(F)F
• Canonical SMILES: N#Cc1cc(c(n1C(F)F)C)Br
• InChI: InChI=1S/C7H5BrF2N2/c1-4-6(8)2-5(3-11)12(4)7(9)10/h2,7H,1H3
• InChIKey: XCPAHUDFVKPHGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-1-(difluoromethyl)-5-methyl-1H-pyrrole-2-carbonitrile
• IUPAC Traditional name: 4-bromo-1-(difluoromethyl)-5-methylpyrrole-2-carbonitrile
• Synonyms: 4-bromo-1-(difluoromethyl)-5-methyl-1H-pyrrole-2-carbonitrile

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.9479754
• LogD (pH = 7.4): 2.9479754
• Log P: 2.9479754
• Molar Refractivity: 44.094 cm^3
• Polarizability: 16.178019 Å^3
• Polar Surface Area: 28.72 Å^2