methyl({[4-(trifluoromethyl)pyridin-3-yl]methyl})amine

• ChemBase ID: 815119
• Molecular Formular: C8H9F3N2
• Molecular Mass: 190.1656696
• Monoisotopic Mass: 190.07178296
• SMILES: C(NC)c1cnccc1C(F)(F)F
• Canonical SMILES: CNCc1cnccc1C(F)(F)F
• InChI: InChI=1S/C8H9F3N2/c1-12-4-6-5-13-3-2-7(6)8(9,10)11/h2-3,5,12H,4H2,1H3
• InChIKey: UGIYNPXJFPCIHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl({[4-(trifluoromethyl)pyridin-3-yl]methyl})amine
• IUPAC Traditional name: methyl({[4-(trifluoromethyl)pyridin-3-yl]methyl})amine
• Synonyms: N-methyl-1-(4-(trifluoromethyl)pyridin-3-yl)methanamine

Database IDs

• CAS Number: 1060805-54-0

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.8594891
• LogD (pH = 7.4): -0.4069485
• Log P: 1.1917707
• Molar Refractivity: 43.1228 cm^3
• Polarizability: 15.791391 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%