[4-(trifluoromethyl)pyridin-2-yl]methanamine hydrochloride

• ChemBase ID: 293084
• Molecular Formular: C7H8ClF3N2
• Molecular Mass: 212.6000296
• Monoisotopic Mass: 212.03281061
• SMILES: NCc1nccc(C(F)(F)F)c1.Cl
• Canonical SMILES: NCc1nccc(c1)C(F)(F)F.Cl
• InChI: InChI=1S/C7H7F3N2.ClH/c8-7(9,10)5-1-2-12-6(3-5)4-11;/h1-3H,4,11H2;1H
• InChIKey: QOXWXPOCBJOZMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(trifluoromethyl)pyridin-2-yl]methanamine hydrochloride
• IUPAC Traditional name: [4-(trifluoromethyl)pyridin-2-yl]methanamine hydrochloride
• Synonyms: (4-(Trifluoromethyl)pyridin-2-yl)methanamine hydrochloride

Database IDs

• CAS Number: 1005515-26-3
• MDL Number: MFCD04117763
• PubChem SID: 180678615
• PubChem CID: 17749875

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.8311416
• LogD (pH = 7.4): -0.21367988
• Log P: 0.8406622
• Molar Refractivity: 37.826 cm^3
• Polarizability: 13.999565 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%