(1S)-1-(2,5-dimethylphenyl)-2,2,2-trifluoroethan-1-amine

• ChemBase ID: 806967
• Molecular Formular: C10H12F3N
• Molecular Mass: 203.2041896
• Monoisotopic Mass: 203.09218405
• SMILES: N[C@H](C(F)(F)F)c1c(ccc(c1)C)C
• Canonical SMILES: N[C@H](C(F)(F)F)c1cc(C)ccc1C
• InChI: InChI=1S/C10H12F3N/c1-6-3-4-7(2)8(5-6)9(14)10(11,12)13/h3-5,9H,14H2,1-2H3/t9-/m0/s1
• InChIKey: INRBYXPPKYMXGN-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S)-1-(2,5-dimethylphenyl)-2,2,2-trifluoroethan-1-amine
• IUPAC Traditional name: (1S)-1-(2,5-dimethylphenyl)-2,2,2-trifluoroethanamine
• Synonyms: (1S)-1-(2,5-DIMETHYLPHENYL)-2,2,2-TRIFLUOROETHYLAMINE

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.049836
• LogD (pH = 7.4): 3.1394491
• Log P: 3.1407204
• Molar Refractivity: 49.7341 cm^3
• Polarizability: 18.280201 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%