1-(2,2-difluoro-2H-1,3-benzodioxol-5-yl)propan-2-amine

• ChemBase ID: 127022
• Molecular Formular: C10H11F2NO2
• Molecular Mass: 215.1966464
• Monoisotopic Mass: 215.07578504
• SMILES: CC(Cc1ccc2c(c1)OC(O2)(F)F)N
• Canonical SMILES: CC(Cc1ccc2c(c1)OC(O2)(F)F)N
• InChI: InChI=1S/C10H11F2NO2/c1-6(13)4-7-2-3-8-9(5-7)15-10(11,12)14-8/h2-3,5-6H,4,13H2,1H3
• InChIKey: BHDXKBALNFHXDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,2-difluoro-2H-1,3-benzodioxol-5-yl)propan-2-amine
• IUPAC Traditional name: 1-(2,2-difluoro-1,3-benzodioxol-5-yl)propan-2-amine
• Synonyms: DiFMDA

Database IDs

• CAS Number: 910393-51-0
• PubChem SID: 162221345
• PubChem CID: 57467735
• Chemspider ID: 26495356
• Wikipedia Title: DiFMDA

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.1981987
• LogD (pH = 7.4): 0.3583507
• Log P: 2.8202283
• Molar Refractivity: 47.542 cm^3
• Polarizability: 19.305094 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true