[5-(4-chloro-3-fluorophenyl)pyridin-3-yl]methanamine

• ChemBase ID: 795835
• Molecular Formular: C12H10ClFN2
• Molecular Mass: 236.6726032
• Monoisotopic Mass: 236.05165423
• SMILES: C(N)c1cncc(c1)c1cc(c(cc1)Cl)F
• Canonical SMILES: NCc1cncc(c1)c1ccc(c(c1)F)Cl
• InChI: InChI=1S/C12H10ClFN2/c13-11-2-1-9(4-12(11)14)10-3-8(5-15)6-16-7-10/h1-4,6-7H,5,15H2
• InChIKey: ZHDLMJJOUXHFBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [5-(4-chloro-3-fluorophenyl)pyridin-3-yl]methanamine
• IUPAC Traditional name: [5-(4-chloro-3-fluorophenyl)pyridin-3-yl]methanamine
• Synonyms: (5-(4-Chloro-3-fluorophenyl)pyridin-3-yl)MethanaMine

Database IDs

• CAS Number: 1346691-97-1

CALCULATED PROPERTIES

• H Donor: 1
• LogD (pH = 5.5): -0.6588134
• LogD (pH = 7.4): 0.5668846
• Log P: 2.2753139
• Molar Refractivity: 62.5319 cm^3
• Polarizability: 25.277313 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 2

PROPERTIES

Product Information

• Purity: 98%