[4-(difluoromethoxy)-3-ethoxyphenyl]methanamine

• ChemBase ID: 259802
• Molecular Formular: C10H13F2NO2
• Molecular Mass: 217.2125264
• Monoisotopic Mass: 217.0914351
• SMILES: c1(OC(F)F)c(cc(cc1)CN)OCC
• Canonical SMILES: CCOc1cc(CN)ccc1OC(F)F
• InChI: InChI=1S/C10H13F2NO2/c1-2-14-9-5-7(6-13)3-4-8(9)15-10(11)12/h3-5,10H,2,6,13H2,1H3
• InChIKey: GNKNYDRCFXMNBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(difluoromethoxy)-3-ethoxyphenyl]methanamine
• IUPAC Traditional name: [4-(difluoromethoxy)-3-ethoxyphenyl]methanamine
• Synonyms: [4-(difluoromethoxy)-3-ethoxyphenyl]methanamine

Database IDs

• MDL Number: MFCD09046609
• PubChem SID: 164315712
• PubChem CID: 16774234

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.9102351
• LogD (pH = 7.4): 0.104203455
• Log P: 2.0672379
• Molar Refractivity: 52.2153 cm^3
• Polarizability: 20.073835 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.727

Product Information

• Purity: 95%