2-(2,2-difluoroethoxy)aniline

• ChemBase ID: 238894
• Molecular Formular: C8H9F2NO
• Molecular Mass: 173.1599664
• Monoisotopic Mass: 173.06522035
• SMILES: O(c1c(N)cccc1)CC(F)F
• Canonical SMILES: FC(COc1ccccc1N)F
• InChI: InChI=1S/C8H9F2NO/c9-8(10)5-12-7-4-2-1-3-6(7)11/h1-4,8H,5,11H2
• InChIKey: BSGRCBDEPUIGKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,2-difluoroethoxy)aniline
• IUPAC Traditional name: 2-(2,2-difluoroethoxy)aniline
• Synonyms: 2-(2,2-difluoroethoxy)aniline

Database IDs

• MDL Number: MFCD08700290
• PubChem SID: 164294804
• PubChem CID: 19627871

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4375522
• LogD (pH = 7.4): 1.4527866
• Log P: 1.4529843
• Molar Refractivity: 41.782 cm^3
• Polarizability: 15.346891 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.759

Product Information

• Purity: 95%