2-(2-amino-5-fluorophenoxy)ethan-1-ol

• ChemBase ID: 262958
• Molecular Formular: C8H10FNO2
• Molecular Mass: 171.1689032
• Monoisotopic Mass: 171.06955679
• SMILES: c1(cc(ccc1N)F)OCCO
• Canonical SMILES: Nc1ccc(cc1OCCO)F
• InChI: InChI=1S/C8H10FNO2/c9-6-1-2-7(10)8(5-6)12-4-3-11/h1-2,5,11H,3-4,10H2
• InChIKey: SAZALCDXEBPVAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-amino-5-fluorophenoxy)ethan-1-ol
• IUPAC Traditional name: 2-(2-amino-5-fluorophenoxy)ethanol
• Synonyms: 2-(2-amino-5-fluorophenoxy)ethan-1-ol

Database IDs

• MDL Number: MFCD11147836
• PubChem SID: 164318868
• PubChem CID: 28492225

CALCULATED PROPERTIES

• Acid pKa: 15.102059
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.43101183
• LogD (pH = 7.4): 0.43914384
• Log P: 0.43924853
• Molar Refractivity: 43.7303 cm^3
• Polarizability: 16.179792 Å^3
• Polar Surface Area: 55.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.666

Product Information

• Purity: 95%