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

• ChemBase ID: 807129
• Molecular Formular: C11H14F3NO
• Molecular Mass: 233.2301696
• Monoisotopic Mass: 233.10274873
• SMILES: N[C@H](C(F)(F)F)c1cc(c(c(c1)C)OC)C
• Canonical SMILES: COc1c(C)cc(cc1C)[C@@H](C(F)(F)F)N
• InChI: InChI=1S/C11H14F3NO/c1-6-4-8(10(15)11(12,13)14)5-7(2)9(6)16-3/h4-5,10H,15H2,1-3H3/t10-/m0/s1
• InChIKey: LRTBBGXPNDXVLC-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S)-2,2,2-trifluoro-1-(4-methoxy-3,5-dimethylphenyl)ethan-1-amine
• IUPAC Traditional name: (1S)-2,2,2-trifluoro-1-(4-methoxy-3,5-dimethylphenyl)ethanamine
• Synonyms: (S)-2,2,2-TRIFLUORO-1-(4-METHOXY-3,5-DIMETHYL-PHENYL)-ETHYLAMINE

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.886625
• LogD (pH = 7.4): 2.9816916
• Log P: 2.9830492
• Molar Refractivity: 56.1973 cm^3
• Polarizability: 20.843306 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%