2-[3-(trifluoromethoxy)phenoxy]propan-1-amine

• ChemBase ID: 808797
• Molecular Formular: C10H12F3NO2
• Molecular Mass: 235.2029896
• Monoisotopic Mass: 235.08201329
• SMILES: NCC(C)Oc1cc(ccc1)OC(F)(F)F
• Canonical SMILES: NCC(Oc1cccc(c1)OC(F)(F)F)C
• InChI: InChI=1S/C10H12F3NO2/c1-7(6-14)15-8-3-2-4-9(5-8)16-10(11,12)13/h2-5,7H,6,14H2,1H3
• InChIKey: LVSREXJXIGNTAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(trifluoromethoxy)phenoxy]propan-1-amine
• IUPAC Traditional name: 2-[3-(trifluoromethoxy)phenoxy]propan-1-amine
• Synonyms: 2-(3-TRIFLUOROMETHOXY-PHENOXY)-PROPYLAMINE

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.10187444
• LogD (pH = 7.4): 0.96887386
• Log P: 2.8662775
• Molar Refractivity: 47.9601 cm^3
• Polarizability: 19.93962 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%