2-(2-fluoro-5-methylphenoxy)-2-phenylethan-1-amine

• ChemBase ID: 808899
• Molecular Formular: C15H16FNO
• Molecular Mass: 245.2920432
• Monoisotopic Mass: 245.12159236
• SMILES: NCC(c1ccccc1)Oc1c(ccc(c1)C)F
• Canonical SMILES: NCC(c1ccccc1)Oc1cc(C)ccc1F
• InChI: InChI=1S/C15H16FNO/c1-11-7-8-13(16)14(9-11)18-15(10-17)12-5-3-2-4-6-12/h2-9,15H,10,17H2,1H3
• InChIKey: RTOFLPIUPDQMOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-fluoro-5-methylphenoxy)-2-phenylethan-1-amine
• IUPAC Traditional name: 2-(2-fluoro-5-methylphenoxy)-2-phenylethanamine
• Synonyms: 2-(2-FLUORO-5-METHYL-PHENOXY)-2-PHENYL-ETHYLAMINE

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.5525065
• LogD (pH = 7.4): 1.8612635
• Log P: 3.4589543
• Molar Refractivity: 70.0114 cm^3
• Polarizability: 27.216524 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%