4-(difluoromethoxy)-3-(4-methoxyphenyl)aniline

• ChemBase ID: 245144
• Molecular Formular: C14H13F2NO2
• Molecular Mass: 265.2553264
• Monoisotopic Mass: 265.0914351
• SMILES: c1(c(OC(F)F)ccc(c1)N)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1cc(N)ccc1OC(F)F
• InChI: InChI=1S/C14H13F2NO2/c1-18-11-5-2-9(3-6-11)12-8-10(17)4-7-13(12)19-14(15)16/h2-8,14H,17H2,1H3
• InChIKey: DPVCADZHWVBPPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(difluoromethoxy)-3-(4-methoxyphenyl)aniline
• IUPAC Traditional name: 4-(difluoromethoxy)-3-(4-methoxyphenyl)aniline
• Synonyms: 6-(difluoromethoxy)-4'-methoxy-1,1'-biphenyl-3-amine

Database IDs

• MDL Number: MFCD06386686
• PubChem SID: 164301054
• PubChem CID: 2517628

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3657727
• LogD (pH = 7.4): 3.4024723
• Log P: 3.402961
• Molar Refractivity: 68.8299 cm^3
• Polarizability: 26.835388 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 132 - 134°C
• Hydrophobicity(logP): 2.719

Product Information

• Purity: 95%