5-bromo-2,4-bis(trifluoromethyl)pyridine

• ChemBase ID: 29811
• Molecular Formular: C7H2BrF6N
• Molecular Mass: 293.9918992
• Monoisotopic Mass: 292.92748039
• SMILES: c1(cc(c(cn1)Br)C(F)(F)F)C(F)(F)F
• Canonical SMILES: Brc1cnc(cc1C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C7H2BrF6N/c8-4-2-15-5(7(12,13)14)1-3(4)6(9,10)11/h1-2H
• InChIKey: QCEYYXFKCSHJEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2,4-bis(trifluoromethyl)pyridine
• IUPAC Traditional name: 5-bromo-2,4-bis(trifluoromethyl)pyridine
• Synonyms: 5-Bromo-2,4-bis(trifluoromethyl)pyridine

Database IDs

• MDL Number: MFCD11100546
• PubChem SID: 160993118
• PubChem CID: 37859531

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.665873
• LogD (pH = 7.4): 3.6658733
• Log P: 3.6658733
• Molar Refractivity: 43.0993 cm^3
• Polarizability: 15.813318 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%