bis[(5-fluoropyridin-3-yl)methyl]amine

• ChemBase ID: 290214
• Molecular Formular: C12H11F2N3
• Molecular Mass: 235.2326464
• Monoisotopic Mass: 235.09210381
• SMILES: Fc1cncc(CNCc2cc(F)cnc2)c1
• Canonical SMILES: Fc1cncc(c1)CNCc1cncc(c1)F
• InChI: InChI=1S/C12H11F2N3/c13-11-1-9(5-16-7-11)3-15-4-10-2-12(14)8-17-6-10/h1-2,5-8,15H,3-4H2
• InChIKey: KTHGMOBXEVLFKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis[(5-fluoropyridin-3-yl)methyl]amine
• IUPAC Traditional name: bis[(5-fluoropyridin-3-yl)methyl]amine
• Synonyms: Bis((5-fluoropyridin-3-yl)methyl)amine

Database IDs

• CAS Number: 1073372-18-5
• PubChem SID: 180675745
• PubChem CID: 46739182

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.1845082
• LogD (pH = 7.4): 0.5323614
• Log P: 1.1061268
• Molar Refractivity: 60.0376 cm^3
• Polarizability: 22.692242 Å^3
• Polar Surface Area: 37.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%