(3E)-1-amino-2-(difluoromethyl)-4-ethoxybut-3-en-2-ol

• ChemBase ID: 280243
• Molecular Formular: C7H13F2NO2
• Molecular Mass: 181.1804264
• Monoisotopic Mass: 181.0914351
• SMILES: C(/C=C/OCC)(C(F)F)(O)CN
• Canonical SMILES: CCO/C=C/C(C(F)F)(CN)O
• InChI: InChI=1S/C7H13F2NO2/c1-2-12-4-3-7(11,5-10)6(8)9/h3-4,6,11H,2,5,10H2,1H3/b4-3+
• InChIKey: ROVOOSYTOHLQBT-ONEGZZNKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3E)-1-amino-2-(difluoromethyl)-4-ethoxybut-3-en-2-ol
• IUPAC Traditional name: (3E)-1-amino-2-(difluoromethyl)-4-ethoxybut-3-en-2-ol
• Synonyms: 2-(aminomethyl)-4-ethoxy-1,1-difluorobut-3-en-2-ol

Database IDs

• MDL Number: MFCD09702253
• PubChem SID: 180665774
• PubChem CID: 16228892

CALCULATED PROPERTIES

• Acid pKa: 11.706871
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.2340875
• LogD (pH = 7.4): -2.229288
• Log P: -0.25521666
• Molar Refractivity: 40.9715 cm^3
• Polarizability: 15.8112755 Å^3
• Polar Surface Area: 55.48 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.19

Product Information

• Purity: 95%