1-(4-{2-[4-(dioctylamino)phenyl]ethenyl}phenyl)-2,2,2-trifluoroethan-1-one

• ChemBase ID: 158145
• Molecular Formular: C32H44F3NO
• Molecular Mass: 515.6930696
• Monoisotopic Mass: 515.33749969
• SMILES: CCCCCCCCN(CCCCCCCC)c1ccc(cc1)/C=C/c1ccc(cc1)C(=O)C(F)(F)F
• Canonical SMILES: CCCCCCCCN(c1ccc(cc1)/C=C/c1ccc(cc1)C(=O)C(F)(F)F)CCCCCCCC
• InChI: InChI=1S/C32H44F3NO/c1-3-5-7-9-11-13-25-36(26-14-12-10-8-6-4-2)30-23-19-28(20-24-30)16-15-27-17-21-29(22-18-27)31(37)32(33,34)35/h15-24H,3-14,25-26H2,1-2H3
• InChIKey: LQCOAQAROPQVJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-{2-[4-(dioctylamino)phenyl]ethenyl}phenyl)-2,2,2-trifluoroethan-1-one
• IUPAC Traditional name: 1-(4-{2-[4-(dioctylamino)phenyl]ethenyl}phenyl)-2,2,2-trifluoroethanone
• Synonyms: ETH 4004; 4-Dioctylamino-4′-(trifluoroacetyl)stilbene; Chromoionophore X; 4-二辛氨基-4′-(三氟乙酰基)二苯乙烯; 生色离子载体 X

Database IDs

• CAS Number: 192190-92-4
• MDL Number: MFCD03098399
• PubChem SID: 162252281; 24857030
• PubChem CID: 6026466

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 10.740241
• LogD (pH = 7.4): 11.300585
• Log P: 11.3154545
• Molar Refractivity: 151.9096 cm^3
• Polarizability: 56.900112 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 19
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Grade: Selectophore™
• Empirical Formula (Hill Notation): C32H44F3NO

DETAILS

Sigma Aldrich - 28222

General description
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Other Notes
Chromoionophore for the detection of alcohol1
Legal Information
Selectophore is a trademark of Sigma-Aldrich GmbH