3-bromo-4-(3-fluorophenyl)pyridine

• ChemBase ID: 100944
• Molecular Formular: C11H7BrFN
• Molecular Mass: 252.0823832
• Monoisotopic Mass: 250.97458945
• SMILES: n1cc(c(cc1)c1cc(ccc1)F)Br
• Canonical SMILES: Fc1cccc(c1)c1ccncc1Br
• InChI: InChI=1S/C11H7BrFN/c12-11-7-14-5-4-10(11)8-2-1-3-9(13)6-8/h1-7H
• InChIKey: FBCKAFRAPBEOLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-4-(3-fluorophenyl)pyridine
• IUPAC Traditional name: 3-bromo-4-(3-fluorophenyl)pyridine
• Synonyms: 3-Bromo-4-(3'-fluorophenyl)pyridine

Database IDs

• MDL Number: MFCD06659973
• PubChem SID: 162088824
• PubChem CID: 40468260

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.3095639
• LogD (pH = 7.4): 3.314194
• Log P: 3.3142533
• Molar Refractivity: 56.8765 cm^3
• Polarizability: 22.76037 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant