3-bromo-2-methyl-6-(trifluoromethyl)pyridine

• ChemBase ID: 294531
• Molecular Formular: C7H5BrF3N
• Molecular Mass: 240.0205096
• Monoisotopic Mass: 238.95574583
• SMILES: Cc1nc(ccc1Br)C(F)(F)F
• Canonical SMILES: Brc1ccc(nc1C)C(F)(F)F
• InChI: InChI=1S/C7H5BrF3N/c1-4-5(8)2-3-6(12-4)7(9,10)11/h2-3H,1H3
• InChIKey: VKKRFOKZVOJQNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-2-methyl-6-(trifluoromethyl)pyridine
• IUPAC Traditional name: 3-bromo-2-methyl-6-(trifluoromethyl)pyridine
• Synonyms: 3-Bromo-2-methyl-6-(trifluoromethyl)pyridine

Database IDs

• CAS Number: 1010422-53-3
• MDL Number: MFCD18255964
• PubChem SID: 180680062
• PubChem CID: 70700828

CALCULATED PROPERTIES

• Log P: 2.919395
• Molar Refractivity: 41.7171 cm^3
• Polarizability: 15.620737 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.9193895
• LogD (pH = 7.4): 2.919395

PROPERTIES

Product Information

• Purity: 95+%