Cas no 5973-60-4 (Benzenamine, N-(1-ethylbutyl)-2,6-dinitro-4-(trifluoromethyl)-)
5973-60-4 structure
Product Name:Benzenamine, N-(1-ethylbutyl)-2,6-dinitro-4-(trifluoromethyl)-
CAS No:5973-60-4
MF:C13H16F3N3O4
MW:335.279053688049
CID:337453
PubChem ID:71442729
Update Time:2025-04-19
Benzenamine, N-(1-ethylbutyl)-2,6-dinitro-4-(trifluoromethyl)- Chemical and Physical Properties
Names and Identifiers
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- Benzenamine, N-(1-ethylbutyl)-2,6-dinitro-4-(trifluoromethyl)-
- N-hexan-3-yl-2,6-dinitro-4-(trifluoromethyl)aniline
- N-(Hexan-3-yl)-2,6-dinitro-4-(trifluoromethyl)aniline
- 5973-60-4
- UCGLSBJMKKXNCO-UHFFFAOYSA-N
- DTXSID50851589
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- Inchi： 1S/C13H16F3N3O4/c1-3-5-9(4-2)17-12-10(18(20)21)6-8(13(14,15)16)7-11(12)19(22)23/h6-7,9,17H,3-5H2,1-2H3
- InChI Key： UCGLSBJMKKXNCO-UHFFFAOYSA-N
- SMILES： FC(C1C=C(C(=C(C=1)[N+](=O)[O-])NC(CC)CCC)[N+](=O)[O-])(F)F
Computed Properties
- Exact Mass: 335.10938
- Monoisotopic Mass: 335.10929049g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 8
- Heavy Atom Count: 23
- Rotatable Bond Count: 5
- Complexity: 398
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 1
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- XLogP3: 5.2
- Topological Polar Surface Area: 104?2
Experimental Properties
- PSA: 98.31
Benzenamine, N-(1-ethylbutyl)-2,6-dinitro-4-(trifluoromethyl)- Related Literature
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Dan Yang,Yanping Zhou,Xianhong Rui,Jixin Zhu,Ziyang Lu,Eileen Fong,Qingyu Yan RSC Adv., 2013,3, 14960-14962
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Alexandre Vimont,Arnaud Travert,Philippe Bazin,Jean-Claude Lavalley,Marco Daturi,Christian Serre,Gérard Férey,Sandrine Bourrelly,Philip L. Llewellyn Chem. Commun., 2007, 3291-3293
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Shintaro Takata,Yoshihiro Miura Phys. Chem. Chem. Phys., 2014,16, 24784-24789
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Gang Pan,Yi-jie Bao,Jie Xu,Tao Liu,Cheng Liu,Yan-yan Qiu,Xiao-jing Shi,Hui Yu,Ting-ting Jia,Xia Yuan,Ze-ting Yuan,Yi-jun Cao RSC Adv., 2016,6, 42109-42119
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Partha Laskar,Christine Dufès Nanoscale Adv., 2021,3, 6007-6026
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