(1S)-2,2,2-trifluoro-1-(5-fluoro-2-methylphenyl)ethan-1-amine

• ChemBase ID: 807006
• Molecular Formular: C9H9F4N
• Molecular Mass: 207.1680728
• Monoisotopic Mass: 207.06711217
• SMILES: N[C@H](C(F)(F)F)c1c(ccc(c1)F)C
• Canonical SMILES: Fc1ccc(c(c1)[C@@H](C(F)(F)F)N)C
• InChI: InChI=1S/C9H9F4N/c1-5-2-3-6(10)4-7(5)8(14)9(11,12)13/h2-4,8H,14H2,1H3/t8-/m0/s1
• InChIKey: UXIFANRKELRVKU-QMMMGPOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S)-2,2,2-trifluoro-1-(5-fluoro-2-methylphenyl)ethan-1-amine
• IUPAC Traditional name: (1S)-2,2,2-trifluoro-1-(5-fluoro-2-methylphenyl)ethanamine
• Synonyms: (S)-2,2,2-TRIFLUORO-1-(5-FLUORO-2-METHYL-PHENYL)-ETHYLAMINE

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.7032888
• LogD (pH = 7.4): 2.769094
• Log P: 2.770001
• Molar Refractivity: 44.9093 cm^3
• Polarizability: 16.399202 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%