2-methyl-5-(trifluoromethyl)pyridin-3-amine

• ChemBase ID: 801939
• Molecular Formular: C7H7F3N2
• Molecular Mass: 176.1390896
• Monoisotopic Mass: 176.05613289
• SMILES: n1c(c(cc(c1)C(F)(F)F)N)C
• Canonical SMILES: Cc1ncc(cc1N)C(F)(F)F
• InChI: InChI=1S/C7H7F3N2/c1-4-6(11)2-5(3-12-4)7(8,9)10/h2-3H,11H2,1H3
• InChIKey: FPCJKWOZRCRSAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-5-(trifluoromethyl)pyridin-3-amine
• IUPAC Traditional name: 2-methyl-5-(trifluoromethyl)pyridin-3-amine
• Synonyms: 2-METHYL-5-(TRIFLUOROMETHYL)-3-PYRIDINAMINE

Database IDs

• CAS Number: 945971-08-4

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.74430203
• LogD (pH = 7.4): 0.9327838
• Log P: 0.93586606
• Molar Refractivity: 39.1667 cm^3
• Polarizability: 13.605142 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%