2-(3,4-difluorophenoxy)-2-phenylethan-1-amine

• ChemBase ID: 808874
• Molecular Formular: C14H13F2NO
• Molecular Mass: 249.2559264
• Monoisotopic Mass: 249.09652048
• SMILES: NCC(c1ccccc1)Oc1cc(c(cc1)F)F
• Canonical SMILES: NCC(c1ccccc1)Oc1ccc(c(c1)F)F
• InChI: InChI=1S/C14H13F2NO/c15-12-7-6-11(8-13(12)16)18-14(9-17)10-4-2-1-3-5-10/h1-8,14H,9,17H2
• InChIKey: XEWPXHNBRPVGTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,4-difluorophenoxy)-2-phenylethan-1-amine
• IUPAC Traditional name: 2-(3,4-difluorophenoxy)-2-phenylethanamine
• Synonyms: 2-(3,4-DIFLUORO-PHENOXY)-2-PHENYL-ETHYLAMINE

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.18176818
• LogD (pH = 7.4): 1.490474
• Log P: 3.088235
• Molar Refractivity: 65.1866 cm^3
• Polarizability: 25.126245 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%