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

• ChemBase ID: 257199
• Molecular Formular: C10H13F2NO2
• Molecular Mass: 217.2125264
• Monoisotopic Mass: 217.0914351
• SMILES: c1(c(cc(cc1)C(N)C)OC)OC(F)F
• Canonical SMILES: COc1cc(ccc1OC(F)F)C(N)C
• InChI: InChI=1S/C10H13F2NO2/c1-6(13)7-3-4-8(15-10(11)12)9(5-7)14-2/h3-6,10H,13H2,1-2H3
• InChIKey: BEAWGBQBYFZGAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09736887
• PubChem SID: 164313109
• PubChem CID: 16790112

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.87257457
• LogD (pH = 7.4): -0.040410608
• Log P: 2.127005
• Molar Refractivity: 51.8855 cm^3
• Polarizability: 20.073574 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.507

Product Information

• Purity: 95%