1-(2-chloro-4-fluorophenyl)-2,2,2-trifluoroethan-1-amine

• ChemBase ID: 807086
• Molecular Formular: C8H6ClF4N
• Molecular Mass: 227.5865528
• Monoisotopic Mass: 227.01248976
• SMILES: NC(C(F)(F)F)c1c(cc(cc1)F)Cl
• Canonical SMILES: Fc1ccc(c(c1)Cl)C(C(F)(F)F)N
• InChI: InChI=1S/C8H6ClF4N/c9-6-3-4(10)1-2-5(6)7(14)8(11,12)13/h1-3,7H,14H2
• InChIKey: RRUXEWVKGASSLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-chloro-4-fluorophenyl)-2,2,2-trifluoroethan-1-amine
• IUPAC Traditional name: 1-(2-chloro-4-fluorophenyl)-2,2,2-trifluoroethanamine
• Synonyms: 1-(2-CHLORO-4-FLUORO-PHENYL)-2,2,2-TRIFLUORO-ETHYLAMINE

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.8106306
• LogD (pH = 7.4): 2.8599575
• Log P: 2.860624
• Molar Refractivity: 44.6729 cm^3
• Polarizability: 16.697657 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%