[5-(trifluoromethyl)pyridin-3-yl]methanamine dihydrochloride

• ChemBase ID: 61427
• Molecular Formular: C7H9Cl2F3N2
• Molecular Mass: 249.0609696
• Monoisotopic Mass: 248.00948832
• SMILES: NCc1cncc(c1)C(F)(F)F.Cl.Cl
• Canonical SMILES: NCc1cncc(c1)C(F)(F)F.Cl.Cl
• InChI: InChI=1S/C7H7F3N2.2ClH/c8-7(9,10)6-1-5(2-11)3-12-4-6;;/h1,3-4H,2,11H2;2*1H
• InChIKey: XRJFAOSMGPIFLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [5-(trifluoromethyl)pyridin-3-yl]methanamine dihydrochloride
• IUPAC Traditional name: [5-(trifluoromethyl)pyridin-3-yl]methanamine dihydrochloride
• Synonyms: C-(5-Trifluoromethyl-pyridin-3-yl)-methylamine dihydrochloride; [5-(Trifluoromethyl)pyridin-3-yl]methylamine dihydrochloride; 5-(Aminomethyl)-alpha,alpha,alpha-trifluoro-3-picoline dihydrochloride; 3-(Aminomethyl)-5-(trifluoromethyl)pyridine dihydrochloride 95%

Database IDs

• MDL Number: MFCD16988625
• PubChem SID: 162027168
• PubChem CID: 56587776

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.157341
• LogD (pH = 7.4): -0.8765992
• Log P: 0.7591903
• Molar Refractivity: 38.3482 cm^3
• Polarizability: 13.9996195 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 210°C

Safety Information

• Storage Warning: Harmful/Irritant/Moisture Sensitive/Store under Argon; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%