2-(2-amino-5-fluorophenoxy)-N-tert-butylacetamide

• ChemBase ID: 258499
• Molecular Formular: C12H17FN2O2
• Molecular Mass: 240.2739832
• Monoisotopic Mass: 240.12740601
• SMILES: c1(cc(ccc1N)F)OCC(=O)NC(C)(C)C
• Canonical SMILES: O=C(NC(C)(C)C)COc1cc(F)ccc1N
• InChI: InChI=1S/C12H17FN2O2/c1-12(2,3)15-11(16)7-17-10-6-8(13)4-5-9(10)14/h4-6H,7,14H2,1-3H3,(H,15,16)
• InChIKey: ZGMZUXQGWOVQBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-amino-5-fluorophenoxy)-N-tert-butylacetamide
• IUPAC Traditional name: 2-(2-amino-5-fluorophenoxy)-N-tert-butylacetamide
• Synonyms: 2-(2-amino-5-fluorophenoxy)-N-(tert-butyl)acetamide

Database IDs

• MDL Number: MFCD09044339
• PubChem SID: 164314409
• PubChem CID: 16772032

CALCULATED PROPERTIES

• Acid pKa: 14.252578
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.0677283
• LogD (pH = 7.4): 1.0778956
• Log P: 1.0780269
• Molar Refractivity: 64.0471 cm^3
• Polarizability: 24.105734 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.453

Product Information

• Purity: 95%