Cas no 120465-85-2 (3,7-Diazabicyclo[3.3.1]nonane,3-butyl-9,9-dimethyl-7-[[3-(trifluoromethyl)phenyl]sulfonyl]-, hydrochloride(1:1))
![3,7-Diazabicyclo[3.3.1]nonane,3-butyl-9,9-dimethyl-7-[[3-(trifluoromethyl)phenyl]sulfonyl]-, hydrochloride(1:1) structure](https://ossimg.kuujia.com/scimg/120500/120465-85-2x500.png)
120465-85-2 structure
Product Name:3,7-Diazabicyclo[3.3.1]nonane,3-butyl-9,9-dimethyl-7-[[3-(trifluoromethyl)phenyl]sulfonyl]-, hydrochloride(1:1)
CAS No:120465-85-2
MF:C20H30ClF3N2O2S
MW:454.977613925934
CID:220229
PubChem ID:3078253
Update Time:2025-04-19
3,7-Diazabicyclo[3.3.1]nonane,3-butyl-9,9-dimethyl-7-[[3-(trifluoromethyl)phenyl]sulfonyl]-, hydrochloride(1:1) Chemical and Physical Properties
Names and Identifiers
-
- 3,7-Diazabicyclo[3.3.1]nonane,3-butyl-9,9-dimethyl-7-[[3-(trifluoromethyl)phenyl]sulfonyl]-, hydrochloride(1:1)
- 7-butyl-9,9-dimethyl-3-[3-(trifluoromethyl)phenyl]sulfonyl-3,7-diazabicyclo[3.3.1]nonane,hydrochloride
- 120465-85-2
- 3,7-Diazabicyclo(3.3.1)nonane, 3-butyl-9,9-dimethyl-7-((3-(trifluoromethyl)phenyl)sulfonyl)-,monohydrochloride
- DTXSID10923413
- 3-Butyl-9,9-dimethyl-7-[3-(trifluoromethyl)benzene-1-sulfonyl]-3,7-diazabicyclo[3.3.1]nonane--hydrogen chloride (1/1)
-
- Inchi： 1S/C20H29F3N2O2S.ClH/c1-4-5-9-24-11-16-13-25(14-17(12-24)19(16,2)3)28(26,27)18-8-6-7-15(10-18)20(21,22)23;/h6-8,10,16-17H,4-5,9,11-14H2,1-3H3;1H
- InChI Key： NJTWFDKERIBCCM-UHFFFAOYSA-N
- SMILES： Cl.S(C1C=CC=C(C(F)(F)F)C=1)(N1CC2CN(CCCC)CC(C1)C2(C)C)(=O)=O
Computed Properties
- Exact Mass: 454.1671
- Monoisotopic Mass: 454.167
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 7
- Heavy Atom Count: 29
- Rotatable Bond Count: 5
- Complexity: 627
- Covalently-Bonded Unit Count: 2
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 2
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- Topological Polar Surface Area: 49?2
Experimental Properties
- Boiling Point: 466.2°C at 760 mmHg
- Flash Point: 235.7°C
- PSA: 40.62
3,7-Diazabicyclo[3.3.1]nonane,3-butyl-9,9-dimethyl-7-[[3-(trifluoromethyl)phenyl]sulfonyl]-, hydrochloride(1:1) Related Literature
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Ziyang Deng,Changwei Chen,Sunliang Cui RSC Adv., 2016,6, 93753-93755
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Eléonore Resongles,Corinne Casiot,Fran?oise Elbaz-Poulichet,Rémi Freydier,Odile Bruneel,Christine Piot,Sophie Delpoux,Aurélie Volant,Angélique Desoeuvre Environ. Sci.: Processes Impacts, 2013,15, 1536-1544
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Erika A. Cobar,Paul R. Horn,Robert G. Bergman,Martin Head-Gordon Phys. Chem. Chem. Phys., 2012,14, 15328-15339
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Chung-Sung Yang,Mong-Shian Shih,Fang-Yi Chang New J. Chem., 2006,30, 729-735
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