2,2,2-trifluoro-1-(3-fluorophenyl)ethan-1-amine

• ChemBase ID: 806856
• Molecular Formular: C8H7F4N
• Molecular Mass: 193.1414928
• Monoisotopic Mass: 193.05146211
• SMILES: NC(C(F)(F)F)c1cc(ccc1)F
• Canonical SMILES: Fc1cccc(c1)C(C(F)(F)F)N
• InChI: InChI=1S/C8H7F4N/c9-6-3-1-2-5(4-6)7(13)8(10,11)12/h1-4,7H,13H2
• InChIKey: AQLUZXCGYNIEGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoro-1-(3-fluorophenyl)ethan-1-amine
• IUPAC Traditional name: 2,2,2-trifluoro-1-(3-fluorophenyl)ethanamine
• Synonyms: 2,2,2-TRIFLUORO-1-(3-FLUOROPHENYL)ETHYLAMINE

Database IDs

• CAS Number: 886368-11-2

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.1900184
• LogD (pH = 7.4): 2.2556748
• Log P: 2.2565794
• Molar Refractivity: 39.8681 cm^3
• Polarizability: 14.683522 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%