1-amino-3-(3,4-difluorophenoxy)propan-2-ol

• ChemBase ID: 270920
• Molecular Formular: C9H11F2NO2
• Molecular Mass: 203.1859464
• Monoisotopic Mass: 203.07578504
• SMILES: c1(cc(OCC(O)CN)ccc1F)F
• Canonical SMILES: NCC(COc1ccc(c(c1)F)F)O
• InChI: InChI=1S/C9H11F2NO2/c10-8-2-1-7(3-9(8)11)14-5-6(13)4-12/h1-3,6,13H,4-5,12H2
• InChIKey: HVGLJNXXFSJORF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-amino-3-(3,4-difluorophenoxy)propan-2-ol
• IUPAC Traditional name: 1-amino-3-(3,4-difluorophenoxy)propan-2-ol
• Synonyms: 1-amino-3-(3,4-difluorophenoxy)propan-2-ol

Database IDs

• MDL Number: MFCD12137007
• PubChem SID: 164326830
• PubChem CID: 43554746

CALCULATED PROPERTIES

• Acid pKa: 14.095946
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.293801
• LogD (pH = 7.4): -1.2192106
• Log P: 0.6736597
• Molar Refractivity: 46.8663 cm^3
• Polarizability: 18.145704 Å^3
• Polar Surface Area: 55.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.842

Product Information

• Purity: 95%