3,3,3-trifluoro-2-(4-methylphenoxy)propan-1-amine

• ChemBase ID: 808808
• Molecular Formular: C10H12F3NO
• Molecular Mass: 219.2035896
• Monoisotopic Mass: 219.08709867
• SMILES: NCC(C(F)(F)F)Oc1ccc(cc1)C
• Canonical SMILES: NCC(C(F)(F)F)Oc1ccc(cc1)C
• InChI: InChI=1S/C10H12F3NO/c1-7-2-4-8(5-3-7)15-9(6-14)10(11,12)13/h2-5,9H,6,14H2,1H3
• InChIKey: DHHIBCHGZKYNBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3,3-trifluoro-2-(4-methylphenoxy)propan-1-amine
• IUPAC Traditional name: 3,3,3-trifluoro-2-(4-methylphenoxy)propan-1-amine
• Synonyms: 3,3,3-TRIFLUORO-2-O-TOLYLOXY-PROPYLAMINE

CALCULATED PROPERTIES

• Acid pKa: 18.869219
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.36800322
• LogD (pH = 7.4): 0.91693
• Log P: 2.5468755
• Molar Refractivity: 50.6325 cm^3
• Polarizability: 19.107557 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%