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

• ChemBase ID: 273621
• Molecular Formular: C10H14ClF2NO2
• Molecular Mass: 253.6734664
• Monoisotopic Mass: 253.06811281
• SMILES: c1(OC(F)F)c(cc(cc1)CCN)OC.Cl
• Canonical SMILES: NCCc1ccc(c(c1)OC)OC(F)F.Cl
• InChI: InChI=1S/C10H13F2NO2.ClH/c1-14-9-6-7(4-5-13)2-3-8(9)15-10(11)12;/h2-3,6,10H,4-5,13H2,1H3;1H
• InChIKey: DADAOGZOJJUWRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18785524
• PubChem SID: 164329531
• PubChem CID: 54592885

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: 132 - 134°C
• Hydrophobicity(logP): 1.537

Product Information

• Purity: 95%