2-[(1S)-1-amino-2,2,2-trifluoroethyl]-4-methylphenol

• ChemBase ID: 807123
• Molecular Formular: C9H10F3NO
• Molecular Mass: 205.1770096
• Monoisotopic Mass: 205.07144861
• SMILES: c1(c(cc(cc1)C)[C@@H](C(F)(F)F)N)O
• Canonical SMILES: N[C@H](C(F)(F)F)c1cc(C)ccc1O
• InChI: InChI=1S/C9H10F3NO/c1-5-2-3-7(14)6(4-5)8(13)9(10,11)12/h2-4,8,14H,13H2,1H3/t8-/m0/s1
• InChIKey: UXSADAGABNEDJZ-QMMMGPOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1S)-1-amino-2,2,2-trifluoroethyl]-4-methylphenol
• IUPAC Traditional name: 2-[(1S)-1-amino-2,2,2-trifluoroethyl]-4-methylphenol
• Synonyms: 2-((1S)-1-AMINO-2,2,2-TRIFLUOROETHYL)-4-METHYLPHENOL

CALCULATED PROPERTIES

• Acid pKa: 8.965449
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.0624042
• LogD (pH = 7.4): 2.3075063
• Log P: 2.3237336
• Molar Refractivity: 46.6738 cm^3
• Polarizability: 17.235163 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%