ethyl (2Z)-2-(morpholin-4-yl)-2-{2-[2-(trifluoromethyl)phenyl]hydrazin-1-ylidene}acetate

• ChemBase ID: 233158
• Molecular Formular: C15H18F3N3O3
• Molecular Mass: 345.3169296
• Monoisotopic Mass: 345.13002611
• SMILES: C(=N\Nc1c(C(F)(F)F)cccc1)(\N1CCOCC1)/C(=O)OCC
• Canonical SMILES: CCOC(=O)/C(=N/Nc1ccccc1C(F)(F)F)/N1CCOCC1
• InChI: InChI=1S/C15H18F3N3O3/c1-2-24-14(22)13(21-7-9-23-10-8-21)20-19-12-6-4-3-5-11(12)15(16,17)18/h3-6,19H,2,7-10H2,1H3/b20-13-
• InChIKey: YGLWTMUXBMOKNG-MOSHPQCFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl (2Z)-2-(morpholin-4-yl)-2-{2-[2-(trifluoromethyl)phenyl]hydrazin-1-ylidene}acetate
• IUPAC Traditional name: ethyl (2Z)-2-(morpholin-4-yl)-2-{2-[2-(trifluoromethyl)phenyl]hydrazin-1-ylidene}acetate
• Synonyms: ethyl (2Z)-morpholin-4-yl{[2-(trifluoromethyl)phenyl]hydrazono}acetate

Database IDs

• MDL Number: MFCD06655005
• PubChem SID: 164289068
• PubChem CID: 6517601

CALCULATED PROPERTIES

• Acid pKa: 13.224132
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.0362904
• LogD (pH = 7.4): 3.0363028
• Log P: 3.036306
• Molar Refractivity: 82.7558 cm^3
• Polarizability: 30.046452 Å^3
• Polar Surface Area: 63.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.283

Product Information

• Purity: 95%