[5-(trifluoromethyl)pyridin-2-yl]methanamine dihydrochloride

• ChemBase ID: 61817
• Molecular Formular: C7H9Cl2F3N2
• Molecular Mass: 249.0609696
• Monoisotopic Mass: 248.00948832
• SMILES: NCc1ccc(cn1)C(F)(F)F.Cl.Cl
• Canonical SMILES: NCc1ccc(cn1)C(F)(F)F.Cl.Cl
• InChI: InChI=1S/C7H7F3N2.2ClH/c8-7(9,10)5-1-2-6(3-11)12-4-5;;/h1-2,4H,3,11H2;2*1H
• InChIKey: FGHQPNQQUWPZFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [5-(trifluoromethyl)pyridin-2-yl]methanamine dihydrochloride
• IUPAC Traditional name: [5-(trifluoromethyl)pyridin-2-yl]methanamine dihydrochloride
• Synonyms: (5-(Trifluoromethyl)pyridin-2-yl)methanamine dihydrochloride; C-(5-Trifluoromethylpyridin-2-yl)methylamine dihydrochloride

Database IDs

• CAS Number: 1350637-24-9
• MDL Number: MFCD16988624
• PubChem SID: 162027556
• PubChem CID: 56587812

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.8722688
• LogD (pH = 7.4): -0.28268152
• Log P: 0.8406622
• Molar Refractivity: 37.826 cm^3
• Polarizability: 14.000355 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%