4-(difluoromethoxy)-3-ethoxyaniline

• ChemBase ID: 28331
• Molecular Formular: C9H11F2NO2
• Molecular Mass: 203.1859464
• Monoisotopic Mass: 203.07578504
• SMILES: c1(c(cc(N)cc1)OCC)OC(F)F
• Canonical SMILES: CCOc1cc(N)ccc1OC(F)F
• InChI: InChI=1S/C9H11F2NO2/c1-2-13-8-5-6(12)3-4-7(8)14-9(10)11/h3-5,9H,2,12H2,1H3
• InChIKey: VHQPLOXJAZUAOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04969124
• PubChem SID: 160991638
• PubChem CID: 7017450

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.094368
• LogD (pH = 7.4): 2.11231
• Log P: 2.1125436
• Molar Refractivity: 48.4423 cm^3
• Polarizability: 17.911364 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false