5-bromo-N-(4-fluorophenyl)-3-methylpyridin-2-amine

• ChemBase ID: 50004
• Molecular Formular: C12H10BrFN2
• Molecular Mass: 281.1236032
• Monoisotopic Mass: 280.00113855
• SMILES: c1(ncc(cc1C)Br)Nc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)Nc1ncc(cc1C)Br
• InChI: InChI=1S/C12H10BrFN2/c1-8-6-9(13)7-15-12(8)16-11-4-2-10(14)3-5-11/h2-7H,1H3,(H,15,16)
• InChIKey: SYNSPMODSIZJDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-N-(4-fluorophenyl)-3-methylpyridin-2-amine
• IUPAC Traditional name: 5-bromo-N-(4-fluorophenyl)-3-methylpyridin-2-amine
• Synonyms: N-(5-Bromo-3-methyl-2-pyridinyl)-N-(4-fluorophenyl)amine

Database IDs

• MDL Number: MFCD13562820
• PubChem SID: 162054767
• PubChem CID: 53410731

CALCULATED PROPERTIES

• Acid pKa: 17.30733
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.1992097
• LogD (pH = 7.4): 4.214632
• Log P: 4.214833
• Molar Refractivity: 65.5812 cm^3
• Polarizability: 24.415218 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false