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

• ChemBase ID: 100449
• Molecular Formular: C7H3BrF3NO2
• Molecular Mass: 270.0034296
• Monoisotopic Mass: 268.929925
• SMILES: n1c(c(c(cc1)C(F)(F)F)C(=O)O)Br
• Canonical SMILES: OC(=O)c1c(Br)nccc1C(F)(F)F
• InChI: InChI=1S/C7H3BrF3NO2/c8-5-4(6(13)14)3(1-2-12-5)7(9,10)11/h1-2H,(H,13,14)
• InChIKey: CHJZDOUVZPWBKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-4-(trifluoromethyl)pyridine-3-carboxylic acid
• IUPAC Traditional name: 2-bromo-4-(trifluoromethyl)pyridine-3-carboxylic acid
• Synonyms: 2-Bromo-4-(trifluoromethyl)nicotinic acid 97%

Database IDs

• MDL Number: MFCD08056304
• PubChem SID: 162086622
• PubChem CID: 26986135

CALCULATED PROPERTIES

• Acid pKa: 3.5013154
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.27467445
• LogD (pH = 7.4): -1.1097728
• Log P: 2.2652795
• Molar Refractivity: 45.596 cm^3
• Polarizability: 16.578646 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant/Light Sensitive