(3E)-1-amino-4-ethoxy-2-(trifluoromethyl)but-3-en-2-ol

• ChemBase ID: 280245
• Molecular Formular: C7H12F3NO2
• Molecular Mass: 199.1708896
• Monoisotopic Mass: 199.08201329
• SMILES: C(C(/C=C/OCC)(O)CN)(F)(F)F
• Canonical SMILES: CCO/C=C/C(C(F)(F)F)(CN)O
• InChI: InChI=1S/C7H12F3NO2/c1-2-13-4-3-6(12,5-11)7(8,9)10/h3-4,12H,2,5,11H2,1H3/b4-3+
• InChIKey: UMACIHMNGIOELS-ONEGZZNKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3E)-1-amino-4-ethoxy-2-(trifluoromethyl)but-3-en-2-ol
• IUPAC Traditional name: (3E)-1-amino-4-ethoxy-2-(trifluoromethyl)but-3-en-2-ol
• Synonyms: 2-(aminomethyl)-4-ethoxy-1,1,1-trifluorobut-3-en-2-ol

Database IDs

• MDL Number: MFCD09702254
• PubChem SID: 180665776
• PubChem CID: 16119776

CALCULATED PROPERTIES

• Acid pKa: 8.927914
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.7301528
• LogD (pH = 7.4): -1.6419214
• Log P: -0.22500323
• Molar Refractivity: 41.8612 cm^3
• Polarizability: 15.725967 Å^3
• Polar Surface Area: 55.48 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.288

Product Information

• Purity: 95%