methyl({[5-(trifluoromethyl)pyridin-3-yl]methyl})amine

• ChemBase ID: 814973
• Molecular Formular: C8H9F3N2
• Molecular Mass: 190.1656696
• Monoisotopic Mass: 190.07178296
• SMILES: C(NC)c1cncc(c1)C(F)(F)F
• Canonical SMILES: CNCc1cncc(c1)C(F)(F)F
• InChI: InChI=1S/C8H9F3N2/c1-12-3-6-2-7(5-13-4-6)8(9,10)11/h2,4-5,12H,3H2,1H3
• InChIKey: VGMWDLVTVGODJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl({[5-(trifluoromethyl)pyridin-3-yl]methyl})amine
• IUPAC Traditional name: methyl({[5-(trifluoromethyl)pyridin-3-yl]methyl})amine
• Synonyms: N-methyl-1-(5-(trifluoromethyl)pyridin-3-yl)methanamine

Database IDs

• CAS Number: 1060801-96-8

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.8798958
• LogD (pH = 7.4): -0.46606117
• Log P: 1.1917707
• Molar Refractivity: 43.1228 cm^3
• Polarizability: 15.792172 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%