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

• ChemBase ID: 158099
• Molecular Formular: C24H28F3NO
• Molecular Mass: 403.4804296
• Monoisotopic Mass: 403.21229918
• SMILES: CCCCN(CCCC)c1ccc(cc1)/C=C/c1ccc(cc1)C(=O)C(F)(F)F
• Canonical SMILES: CCCCN(c1ccc(cc1)/C=C/c1ccc(cc1)C(=O)C(F)(F)F)CCCC
• InChI: InChI=1S/C24H28F3NO/c1-3-5-17-28(18-6-4-2)22-15-11-20(12-16-22)8-7-19-9-13-21(14-10-19)23(29)24(25,26)27/h7-16H,3-6,17-18H2,1-2H3
• InChIKey: HVWDIHBWRAWRHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-{2-[4-(dibutylamino)phenyl]ethenyl}phenyl)-2,2,2-trifluoroethan-1-one
• IUPAC Traditional name: 1-(4-{2-[4-(dibutylamino)phenyl]ethenyl}phenyl)-2,2,2-trifluoroethanone
• Synonyms: ETH 4003; 4-Dibutylamino-4′-(trifluoroacetyl)stilbene; Chromoionophore IX; 4-二丁氨基-4′-(三氟乙酰基)茋; 生色离子载体 IX

Database IDs

• CAS Number: 192190-91-3
• MDL Number: MFCD03098396
• PubChem SID: 24857024; 162252235
• PubChem CID: 6033510

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 7.182563
• LogD (pH = 7.4): 7.7439837
• Log P: 7.758905
• Molar Refractivity: 115.1016 cm^3
• Polarizability: 42.18937 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Grade: Selectophore™
• Empirical Formula (Hill Notation): C24H28F3NO

DETAILS

Sigma Aldrich - 28218

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