[6-(trifluoromethyl)pyridin-2-yl]methanamine

• ChemBase ID: 803035
• Molecular Formular: C7H7F3N2
• Molecular Mass: 176.1390896
• Monoisotopic Mass: 176.05613289
• SMILES: NCc1nc(ccc1)C(F)(F)F
• Canonical SMILES: NCc1cccc(n1)C(F)(F)F
• InChI: InChI=1S/C7H7F3N2/c8-7(9,10)6-3-1-2-5(4-11)12-6/h1-3H,4,11H2
• InChIKey: JDJHGZMTASXPEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [6-(trifluoromethyl)pyridin-2-yl]methanamine
• IUPAC Traditional name: [6-(trifluoromethyl)pyridin-2-yl]methanamine
• Synonyms: C-(6-TRIFLUOROMETHYL-PYRIDIN-2-YL)-METHYLAMINE

Database IDs

• CAS Number: 916211-40-0

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.4842844
• LogD (pH = 7.4): 0.1068695
• Log P: 1.2265126
• Molar Refractivity: 37.454 cm^3
• Polarizability: 14.003465 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%