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

• ChemBase ID: 801942
• Molecular Formular: C7H7F3N2
• Molecular Mass: 176.1390896
• Monoisotopic Mass: 176.05613289
• SMILES: n1c(c(cc(c1)C(F)(F)F)C)N
• Canonical SMILES: Nc1ncc(cc1C)C(F)(F)F
• InChI: InChI=1S/C7H7F3N2/c1-4-2-5(7(8,9)10)3-12-6(4)11/h2-3H,1H3,(H2,11,12)
• InChIKey: VQUKTKJSNLMWBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 945971-04-0

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2597891
• LogD (pH = 7.4): 1.8913062
• Log P: 1.9123749
• Molar Refractivity: 39.9299 cm^3
• Polarizability: 13.60476 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%