ethoxy({1-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]ethylidene})amine

• ChemBase ID: 96405
• Molecular Formular: C15H14F3NOS
• Molecular Mass: 313.3379696
• Monoisotopic Mass: 313.07481973
• SMILES: s1c(c(c2ccccc2)cc1/C(=N/OCC)/C)C(F)(F)F
• Canonical SMILES: CCO/N=C(/c1sc(c(c1)c1ccccc1)C(F)(F)F)\C
• InChI: InChI=1S/C15H14F3NOS/c1-3-20-19-10(2)13-9-12(11-7-5-4-6-8-11)14(21-13)15(16,17)18/h4-9H,3H2,1-2H3
• InChIKey: MACITGRNTOHYDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethoxy({1-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]ethylidene})amine
• IUPAC Traditional name: ethoxy({1-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]ethylidene})amine
• Synonyms: 1-[4-phenyl-5-(trifluoromethyl)-2-thienyl]ethan-1-one O1-ethyloxime

Database IDs

• MDL Number: MFCD09998146
• PubChem SID: 162083054
• PubChem CID: 9582331

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.845499
• LogD (pH = 7.4): 4.8455358
• Log P: 4.845536
• Molar Refractivity: 77.2973 cm^3
• Polarizability: 29.715229 Å^3
• Polar Surface Area: 21.59 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true