(1S)-2,2,2-trifluoro-1-(3,4,5-trifluorophenyl)ethan-1-amine

• ChemBase ID: 806988
• Molecular Formular: C8H5F6N
• Molecular Mass: 229.1224192
• Monoisotopic Mass: 229.03261849
• SMILES: N[C@H](C(F)(F)F)c1cc(c(c(c1)F)F)F
• Canonical SMILES: N[C@H](C(F)(F)F)c1cc(F)c(c(c1)F)F
• InChI: InChI=1S/C8H5F6N/c9-4-1-3(2-5(10)6(4)11)7(15)8(12,13)14/h1-2,7H,15H2/t7-/m0/s1
• InChIKey: KRFBRUSCINUESW-ZETCQYMHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S)-2,2,2-trifluoro-1-(3,4,5-trifluorophenyl)ethan-1-amine
• IUPAC Traditional name: (1S)-2,2,2-trifluoro-1-(3,4,5-trifluorophenyl)ethanamine
• Synonyms: (1S)-2,2,2-TRIFLUORO-1-(3,4,5-TRIFLUOROPHENYL)ETHYLAMINE

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.492755
• LogD (pH = 7.4): 2.5413275
• Log P: 2.5419834
• Molar Refractivity: 40.3009 cm^3
• Polarizability: 14.597 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%