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

• ChemBase ID: 802223
• Molecular Formular: C7H7F3N2
• Molecular Mass: 176.1390896
• Monoisotopic Mass: 176.05613289
• SMILES: C(N)c1cncc(c1)C(F)(F)F
• Canonical SMILES: NCc1cncc(c1)C(F)(F)F
• InChI: InChI=1S/C7H7F3N2/c8-7(9,10)6-1-5(2-11)3-12-4-6/h1,3-4H,2,11H2
• InChIKey: YYZHUSBRLJVFTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [5-(trifluoromethyl)pyridin-3-yl]methanamine
• IUPAC Traditional name: [5-(trifluoromethyl)pyridin-3-yl]methanamine
• Synonyms: (5-(TRIFLUOROMETHYL)PYRIDIN-3-YL)METHANAMINE

Database IDs

• CAS Number: 766513-53-5

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

Product Information

• Purity: 98%