(1S)-2,2,2-trifluoro-1-(3-fluoro-4-methylphenyl)ethan-1-amine

• ChemBase ID: 807015
• Molecular Formular: C9H9F4N
• Molecular Mass: 207.1680728
• Monoisotopic Mass: 207.06711217
• SMILES: N[C@H](C(F)(F)F)c1cc(c(cc1)C)F
• Canonical SMILES: N[C@H](C(F)(F)F)c1ccc(c(c1)F)C
• InChI: InChI=1S/C9H9F4N/c1-5-2-3-6(4-7(5)10)8(14)9(11,12)13/h2-4,8H,14H2,1H3/t8-/m0/s1
• InChIKey: NKFSQFMNZJWNIG-QMMMGPOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S)-2,2,2-trifluoro-1-(3-fluoro-4-methylphenyl)ethan-1-amine
• IUPAC Traditional name: (1S)-2,2,2-trifluoro-1-(3-fluoro-4-methylphenyl)ethanamine
• Synonyms: (1S)-2,2,2-TRIFLUORO-1-(3-FLUORO-4-METHYLPHENYL)ETHYLAMINE

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.6986952
• LogD (pH = 7.4): 2.7690263
• Log P: 2.770001
• Molar Refractivity: 44.9093 cm^3
• Polarizability: 16.400448 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%