4-(2-amino-3,3-difluoropropyl)benzene-1,2-diol

• ChemBase ID: 797070
• Molecular Formular: C9H11F2NO2
• Molecular Mass: 203.1859464
• Monoisotopic Mass: 203.07578504
• SMILES: c1(c(cc(cc1)CC(C(F)F)N)O)O
• Canonical SMILES: FC(C(Cc1ccc(c(c1)O)O)N)F
• InChI: InChI=1S/C9H11F2NO2/c10-9(11)6(12)3-5-1-2-7(13)8(14)4-5/h1-2,4,6,9,13-14H,3,12H2
• InChIKey: FTKXOWOYHYYAJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-amino-3,3-difluoropropyl)benzene-1,2-diol
• IUPAC Traditional name: 4-(2-amino-3,3-difluoropropyl)benzene-1,2-diol
• Synonyms: 4-(2-AMino-3,3-difluoropropyl)benzene-1,2-diol

Database IDs

• CAS Number: 702-19-2

CALCULATED PROPERTIES

• Acid pKa: 9.461076
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.58374274
• LogD (pH = 7.4): 0.993327
• Log P: 1.3066477
• Molar Refractivity: 47.4788 cm^3
• Polarizability: 18.057344 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%