3-(difluoromethoxy)-4-methoxyaniline

• ChemBase ID: 253654
• Molecular Formular: C8H9F2NO2
• Molecular Mass: 189.1593664
• Monoisotopic Mass: 189.06013497
• SMILES: c1(OC(F)F)cc(N)ccc1OC
• Canonical SMILES: COc1ccc(cc1OC(F)F)N
• InChI: InChI=1S/C8H9F2NO2/c1-12-6-3-2-5(11)4-7(6)13-8(9)10/h2-4,8H,11H2,1H3
• InChIKey: AOWUCPRWGBSQJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(difluoromethoxy)-4-methoxyaniline
• IUPAC Traditional name: 3-(difluoromethoxy)-4-methoxyaniline
• Synonyms: 3-(difluoromethoxy)-4-methoxyaniline

Database IDs

• MDL Number: MFCD09376382
• PubChem SID: 164309564
• PubChem CID: 16227955

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7338914
• LogD (pH = 7.4): 1.7554536
• Log P: 1.7557355
• Molar Refractivity: 43.6937 cm^3
• Polarizability: 16.106117 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.129

Product Information

• Purity: 95%