3-bromo-5-(trifluoromethyl)pyridine-4-carboxylic acid

• ChemBase ID: 803055
• Molecular Formular: C7H3BrF3NO2
• Molecular Mass: 270.0034296
• Monoisotopic Mass: 268.929925
• SMILES: OC(=O)c1c(cncc1C(F)(F)F)Br
• Canonical SMILES: OC(=O)c1c(Br)cncc1C(F)(F)F
• InChI: InChI=1S/C7H3BrF3NO2/c8-4-2-12-1-3(7(9,10)11)5(4)6(13)14/h1-2H,(H,13,14)
• InChIKey: JKDFNLNQWUHXBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-5-(trifluoromethyl)pyridine-4-carboxylic acid
• IUPAC Traditional name: 3-bromo-5-(trifluoromethyl)pyridine-4-carboxylic acid
• Synonyms: 3-BROMO-5-TRIFLUOROMETHYL-ISONICOTINIC ACID

CALCULATED PROPERTIES

• Acid pKa: 3.3839056
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.044189695
• LogD (pH = 7.4): -1.3474232
• Log P: 2.0597575
• Molar Refractivity: 44.7538 cm^3
• Polarizability: 16.536781 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%