2,2,2-trifluoro-1-[3-(propan-2-yloxy)phenyl]ethan-1-amine

• ChemBase ID: 807134
• Molecular Formular: C11H14F3NO
• Molecular Mass: 233.2301696
• Monoisotopic Mass: 233.10274873
• SMILES: NC(C(F)(F)F)c1cc(ccc1)OC(C)C
• Canonical SMILES: CC(Oc1cccc(c1)C(C(F)(F)F)N)C
• InChI: InChI=1S/C11H14F3NO/c1-7(2)16-9-5-3-4-8(6-9)10(15)11(12,13)14/h3-7,10H,15H2,1-2H3
• InChIKey: OGRZVMWPLKIXGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoro-1-[3-(propan-2-yloxy)phenyl]ethan-1-amine
• IUPAC Traditional name: 2,2,2-trifluoro-1-(3-isopropoxyphenyl)ethanamine
• Synonyms: 2,2,2-TRIFLUORO-1-(3-ISOPROPOXY-PHENYL)-ETHYLAMINE

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6536562
• LogD (pH = 7.4): 2.7285457
• Log P: 2.7295892
• Molar Refractivity: 55.2823 cm^3
• Polarizability: 20.982046 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%