2-amino-1-[4-(difluoromethoxy)phenyl]ethan-1-ol

• ChemBase ID: 276376
• Molecular Formular: C9H11F2NO2
• Molecular Mass: 203.1859464
• Monoisotopic Mass: 203.07578504
• SMILES: C(Oc1ccc(cc1)C(O)CN)(F)F
• Canonical SMILES: NCC(c1ccc(cc1)OC(F)F)O
• InChI: InChI=1S/C9H11F2NO2/c10-9(11)14-7-3-1-6(2-4-7)8(13)5-12/h1-4,8-9,13H,5,12H2
• InChIKey: OSJPAJKRRGXALE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-1-[4-(difluoromethoxy)phenyl]ethan-1-ol
• IUPAC Traditional name: 2-amino-1-[4-(difluoromethoxy)phenyl]ethanol
• Synonyms: 2-amino-1-[4-(difluoromethoxy)phenyl]ethan-1-ol

Database IDs

• MDL Number: MFCD09040961
• PubChem SID: 164332286
• PubChem CID: 16767620

CALCULATED PROPERTIES

• Acid pKa: 14.114209
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.7002372
• LogD (pH = 7.4): -0.49198228
• Log P: 1.2377663
• Molar Refractivity: 46.966 cm^3
• Polarizability: 18.20388 Å^3
• Polar Surface Area: 55.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 54 - 56°C
• Hydrophobicity(logP): 0.64

Product Information

• Purity: 95%