3,5-dibromo-2-(trifluoromethyl)pyridine

• ChemBase ID: 100567
• Molecular Formular: C6H2Br2F3N
• Molecular Mass: 304.8899896
• Monoisotopic Mass: 302.85060773
• SMILES: n1c(c(cc(c1)Br)Br)C(F)(F)F
• Canonical SMILES: Brc1cnc(c(c1)Br)C(F)(F)F
• InChI: InChI=1S/C6H2Br2F3N/c7-3-1-4(8)5(12-2-3)6(9,10)11/h1-2H
• InChIKey: UTMQHPKSSJHNBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dibromo-2-(trifluoromethyl)pyridine
• IUPAC Traditional name: 3,5-dibromo-2-(trifluoromethyl)pyridine
• Synonyms: 3,5-Dibromo-2-(trifluoromethyl)pyridine

Database IDs

• MDL Number: MFCD08741349
• PubChem SID: 162086626
• PubChem CID: 11044942

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.5567775
• LogD (pH = 7.4): 3.5567775
• Log P: 3.5567775
• Molar Refractivity: 44.7484 cm^3
• Polarizability: 17.22154 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true