2-[(2,4-difluorophenyl)amino]ethan-1-ol

• ChemBase ID: 242904
• Molecular Formular: C8H9F2NO
• Molecular Mass: 173.1599664
• Monoisotopic Mass: 173.06522035
• SMILES: c1(cc(ccc1NCCO)F)F
• Canonical SMILES: OCCNc1ccc(cc1F)F
• InChI: InChI=1S/C8H9F2NO/c9-6-1-2-8(7(10)5-6)11-3-4-12/h1-2,5,11-12H,3-4H2
• InChIKey: RRESLJQYYBSQTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11153579
• PubChem SID: 164298814
• PubChem CID: 28582852

CALCULATED PROPERTIES

• Acid pKa: 15.588279
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.040453
• LogD (pH = 7.4): 1.0413148
• Log P: 1.0413258
• Molar Refractivity: 42.9769 cm^3
• Polarizability: 15.235697 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.571

Product Information

• Purity: 95%