Cas no 68391-65-1 (1-(4-dodecylphenyl)-4,4,4-trifluorobutane-1,3-dione)
68391-65-1 structure
Product Name:1-(4-dodecylphenyl)-4,4,4-trifluorobutane-1,3-dione
CAS No:68391-65-1
MF:C22H31F3O2
MW:384.475557565689
CID:1734386
PubChem ID:110127
Update Time:2025-04-21
1-(4-dodecylphenyl)-4,4,4-trifluorobutane-1,3-dione Chemical and Physical Properties
Names and Identifiers
-
- 1-(4-dodecylphenyl)-4,4,4-trifluorobutane-1,3-dione
- SCHEMBL8604893
- JSNAVGXDCMLIOB-UHFFFAOYSA-N
- 1,1,1-Trifluoro-4-dodecylphenyl-2,4-butanedione
- 1,3-Butanedione, 4,4,4-trifluoro-1-(dodecylphenyl)-
- 68391-65-1
- DTXSID70987955
-
- Inchi： 1S/C22H31F3O2/c1-2-3-4-5-6-7-8-9-10-11-12-18-13-15-19(16-14-18)20(26)17-21(27)22(23,24)25/h13-16H,2-12,17H2,1H3
- InChI Key： JSNAVGXDCMLIOB-UHFFFAOYSA-N
- SMILES： FC(C(CC(C1C=CC(=CC=1)CCCCCCCCCCCC)=O)=O)(F)F
Computed Properties
- Exact Mass: 384.22761471g/mol
- Monoisotopic Mass: 384.22761471g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 5
- Heavy Atom Count: 27
- Rotatable Bond Count: 14
- Complexity: 424
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- XLogP3: 8.8
- Topological Polar Surface Area: 34.1?2
1-(4-dodecylphenyl)-4,4,4-trifluorobutane-1,3-dione Related Literature
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Jason Y. C. Lim,Yong Yu,Guorui Jin,Kai Li,Yi Lu,Jianping Xie Nanoscale Adv., 2020,2, 3921-3932
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Shintaro Takata,Yoshihiro Miura Phys. Chem. Chem. Phys., 2014,16, 24784-24789
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Maomao Hou,Fenglin Zhong,Qiu Jin,Enjiang Liu,Jie Feng,Tengyun Wang,Yue Gao RSC Adv., 2017,7, 34392-34400
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Craig A. Kelly,David R. Rosseinsky Phys. Chem. Chem. Phys., 2001,3, 2086-2090
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Partha Laskar,Christine Dufès Nanoscale Adv., 2021,3, 6007-6026
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