{[6-(difluoromethoxy)-2H-1,3-benzodioxol-5-yl]methyl}(methyl)amine

• ChemBase ID: 278712
• Molecular Formular: C10H11F2NO3
• Molecular Mass: 231.1960464
• Monoisotopic Mass: 231.07069966
• SMILES: c1(cc2c(cc1CNC)OCO2)OC(F)F
• Canonical SMILES: CNCc1cc2OCOc2cc1OC(F)F
• InChI: InChI=1S/C10H11F2NO3/c1-13-4-6-2-8-9(15-5-14-8)3-7(6)16-10(11)12/h2-3,10,13H,4-5H2,1H3
• InChIKey: IVZGRRPYQYXFDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[6-(difluoromethoxy)-2H-1,3-benzodioxol-5-yl]methyl}(methyl)amine
• IUPAC Traditional name: {[6-(difluoromethoxy)-2H-1,3-benzodioxol-5-yl]methyl}(methyl)amine
• Synonyms: {[6-(difluoromethoxy)-2H-1,3-benzodioxol-5-yl]methyl}(methyl)amine

Database IDs

• MDL Number: MFCD16061332
• PubChem SID: 164334622
• PubChem CID: 54594968

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.0240037
• LogD (pH = 7.4): 0.55527526
• Log P: 1.9239151
• Molar Refractivity: 51.545 cm^3
• Polarizability: 20.12242 Å^3
• Polar Surface Area: 39.72 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.913

Product Information

• Purity: 95%