2-phenyl-2-[3-(trifluoromethyl)phenoxy]ethan-1-amine

• ChemBase ID: 808888
• Molecular Formular: C15H14F3NO
• Molecular Mass: 281.2729696
• Monoisotopic Mass: 281.10274873
• SMILES: NCC(Oc1cc(ccc1)C(F)(F)F)c1ccccc1
• Canonical SMILES: NCC(c1ccccc1)Oc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C15H14F3NO/c16-15(17,18)12-7-4-8-13(9-12)20-14(10-19)11-5-2-1-3-6-11/h1-9,14H,10,19H2
• InChIKey: FKMCCXNWXVXGDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenyl-2-[3-(trifluoromethyl)phenoxy]ethan-1-amine
• IUPAC Traditional name: 2-phenyl-2-[3-(trifluoromethyl)phenoxy]ethanamine
• Synonyms: 2-PHENYL-2-(3-TRIFLUOROMETHYL-PHENOXY)-ETHYLAMINE

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.77421266
• LogD (pH = 7.4): 2.0829182
• Log P: 3.6806793
• Molar Refractivity: 70.7275 cm^3
• Polarizability: 26.784079 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%