2-[4-(difluoromethoxy)-3-methoxyphenyl]ethan-1-amine

• ChemBase ID: 249410
• Molecular Formular: C10H13F2NO2
• Molecular Mass: 217.2125264
• Monoisotopic Mass: 217.0914351
• SMILES: c1(OC(F)F)c(cc(cc1)CCN)OC
• Canonical SMILES: NCCc1ccc(c(c1)OC)OC(F)F
• InChI: InChI=1S/C10H13F2NO2/c1-14-9-6-7(4-5-13)2-3-8(9)15-10(11)12/h2-3,6,10H,4-5,13H2,1H3
• InChIKey: URLINGHNVATZQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(difluoromethoxy)-3-methoxyphenyl]ethan-1-amine
• IUPAC Traditional name: 2-[4-(difluoromethoxy)-3-methoxyphenyl]ethanamine
• Synonyms: 2-[4-(difluoromethoxy)-3-methoxyphenyl]ethanamine

Database IDs

• MDL Number: MFCD06655786
• PubChem SID: 164305320
• PubChem CID: 4962360

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.0103643
• LogD (pH = 7.4): -0.29924524
• Log P: 1.9990911
• Molar Refractivity: 52.2217 cm^3
• Polarizability: 20.005249 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 16 - 18°C
• Hydrophobicity(logP): 1.537

Product Information

• Purity: 95%