6-(2,2,2-trifluoroethoxy)pyridine-3,4-diamine

• ChemBase ID: 801893
• Molecular Formular: C7H8F3N3O
• Molecular Mass: 207.1531296
• Monoisotopic Mass: 207.06194655
• SMILES: n1cc(c(cc1OCC(F)(F)F)N)N
• Canonical SMILES: FC(COc1ncc(c(c1)N)N)(F)F
• InChI: InChI=1S/C7H8F3N3O/c8-7(9,10)3-14-6-1-4(11)5(12)2-13-6/h1-2H,3,12H2,(H2,11,13)
• InChIKey: HLATWSLAXGFDGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(2,2,2-trifluoroethoxy)pyridine-3,4-diamine
• IUPAC Traditional name: 6-(2,2,2-trifluoroethoxy)pyridine-3,4-diamine
• Synonyms: 6-(2,2,2-TRIFLUOROETHOXY)PYRIDINE-3,4-DIAMINE

CALCULATED PROPERTIES

• Acid pKa: 19.8255
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.7442213
• LogD (pH = 7.4): 0.333032
• Log P: 0.489604
• Molar Refractivity: 45.5287 cm^3
• Polarizability: 15.649441 Å^3
• Polar Surface Area: 74.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%