1-(2,4-difluorophenyl)-2,2,2-trifluoroethan-1-amine

• ChemBase ID: 807092
• Molecular Formular: C8H6F5N
• Molecular Mass: 211.131956
• Monoisotopic Mass: 211.0420403
• SMILES: NC(C(F)(F)F)c1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)C(C(F)(F)F)N
• InChI: InChI=1S/C8H6F5N/c9-4-1-2-5(6(10)3-4)7(14)8(11,12)13/h1-3,7H,14H2
• InChIKey: LVSMZSSASNKGSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,4-difluorophenyl)-2,2,2-trifluoroethan-1-amine
• IUPAC Traditional name: 1-(2,4-difluorophenyl)-2,2,2-trifluoroethanamine
• Synonyms: 1-(2,4-DIFLUORO-PHENYL)-2,2,2-TRIFLUORO-ETHYLAMINE

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.3628604
• LogD (pH = 7.4): 2.3988035
• Log P: 2.3992815
• Molar Refractivity: 40.0845 cm^3
• Polarizability: 14.6195 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%