3,3,3-trifluoro-2-[3-(trifluoromethyl)phenoxy]propan-1-amine

• ChemBase ID: 808840
• Molecular Formular: C10H9F6NO
• Molecular Mass: 273.1749792
• Monoisotopic Mass: 273.05883323
• SMILES: NCC(C(F)(F)F)Oc1cc(ccc1)C(F)(F)F
• Canonical SMILES: NCC(C(F)(F)F)Oc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C10H9F6NO/c11-9(12,13)6-2-1-3-7(4-6)18-8(5-17)10(14,15)16/h1-4,8H,5,17H2
• InChIKey: QDCBQYXVHAGYMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3,3-trifluoro-2-[3-(trifluoromethyl)phenoxy]propan-1-amine
• IUPAC Traditional name: 3,3,3-trifluoro-2-[3-(trifluoromethyl)phenoxy]propan-1-amine
• Synonyms: 3,3,3-TRIFLUORO-2-(3-TRIFLUOROMETHYL-PHENOXY)-PROPYLAMINE

CALCULATED PROPERTIES

• Acid pKa: 18.869213
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.0035761208
• LogD (pH = 7.4): 1.2813572
• Log P: 2.9113026
• Molar Refractivity: 51.565 cm^3
• Polarizability: 18.963963 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%