2-amino-3-(3,4-difluorophenoxy)-2-methylpropanenitrile

• ChemBase ID: 236618
• Molecular Formular: C10H10F2N2O
• Molecular Mass: 212.1960064
• Monoisotopic Mass: 212.07611939
• SMILES: N#CC(COc1cc(c(cc1)F)F)(N)C
• Canonical SMILES: N#CC(COc1ccc(c(c1)F)F)(N)C
• InChI: InChI=1S/C10H10F2N2O/c1-10(14,5-13)6-15-7-2-3-8(11)9(12)4-7/h2-4H,6,14H2,1H3
• InChIKey: OARQYBMWGIPPEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3-(3,4-difluorophenoxy)-2-methylpropanenitrile
• IUPAC Traditional name: 2-amino-3-(3,4-difluorophenoxy)-2-methylpropanenitrile
• Synonyms: 2-amino-3-(3,4-difluorophenoxy)-2-methylpropanenitrile

Database IDs

• MDL Number: MFCD16135400
• PubChem SID: 164292528
• PubChem CID: 61926440

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.79836667
• LogD (pH = 7.4): 1.4639908
• Log P: 1.484649
• Molar Refractivity: 50.4263 cm^3
• Polarizability: 19.183775 Å^3
• Polar Surface Area: 59.04 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.003

Product Information

• Purity: 95%