5-bromo-6-methyl-2-(methylamino)-4-(trifluoromethyl)pyridine-3-carbonitrile

• ChemBase ID: 43837
• Molecular Formular: C9H7BrF3N3
• Molecular Mass: 294.0711896
• Monoisotopic Mass: 292.9775439
• SMILES: c1(c(nc(c(c1C(F)(F)F)C#N)NC)C)Br
• Canonical SMILES: CNc1nc(C)c(c(c1C#N)C(F)(F)F)Br
• InChI: InChI=1S/C9H7BrF3N3/c1-4-7(10)6(9(11,12)13)5(3-14)8(15-2)16-4/h1-2H3,(H,15,16)
• InChIKey: VNCYUYFAHHYDTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-6-methyl-2-(methylamino)-4-(trifluoromethyl)pyridine-3-carbonitrile
• IUPAC Traditional name: 5-bromo-6-methyl-2-(methylamino)-4-(trifluoromethyl)pyridine-3-carbonitrile
• Synonyms: 5-Bromo-6-methyl-2-(methylamino)-4-(trifluoromethyl)nicotinonitrile

Database IDs

• MDL Number: MFCD12498720
• PubChem SID: 162048600
• PubChem CID: 45588311

CALCULATED PROPERTIES

• Acid pKa: 19.154743
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.456783
• LogD (pH = 7.4): 2.4568753
• Log P: 2.4568765
• Molar Refractivity: 58.318 cm^3
• Polarizability: 20.420685 Å^3
• Polar Surface Area: 48.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 171 - 173 °C; 171-173°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%