3-(difluoromethoxy)-4-methylaniline

• ChemBase ID: 275084
• Molecular Formular: C8H9F2NO
• Molecular Mass: 173.1599664
• Monoisotopic Mass: 173.06522035
• SMILES: c1(OC(F)F)cc(N)ccc1C
• Canonical SMILES: FC(Oc1cc(N)ccc1C)F
• InChI: InChI=1S/C8H9F2NO/c1-5-2-3-6(11)4-7(5)12-8(9)10/h2-4,8H,11H2,1H3
• InChIKey: YSPKMFVBKRHCMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12025429
• PubChem SID: 164330994
• PubChem CID: 43520236

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.415018
• LogD (pH = 7.4): 2.4266775
• Log P: 2.4268281
• Molar Refractivity: 42.2717 cm^3
• Polarizability: 15.278434 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.949

Product Information

• Purity: 95%