2,2-difluoro-N-methyl-2H-1,3-benzodioxol-5-amine

• ChemBase ID: 811374
• Molecular Formular: C8H7F2NO2
• Molecular Mass: 187.1434864
• Monoisotopic Mass: 187.04448491
• SMILES: N(C)c1cc2c(OC(O2)(F)F)cc1
• Canonical SMILES: CNc1ccc2c(c1)OC(O2)(F)F
• InChI: InChI=1S/C8H7F2NO2/c1-11-5-2-3-6-7(4-5)13-8(9,10)12-6/h2-4,11H,1H3
• InChIKey: ZMTHAVDWXFWPQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-difluoro-N-methyl-2H-1,3-benzodioxol-5-amine
• IUPAC Traditional name: 2,2-difluoro-N-methyl-1,3-benzodioxol-5-amine
• Synonyms: (2,2-DIFLUORO-BENZO[1,3]DIOXOL-5-YL)-METHYLAMINE

Database IDs

• CAS Number: 135132-35-3

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3818536
• LogD (pH = 7.4): 2.4608946
• Log P: 2.4620018
• Molar Refractivity: 40.0886 cm^3
• Polarizability: 15.417714 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%