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CAS 194602-27-2
PharmaCompass
CAS 194602-27-2
Also known as: 194602-27-2, (s)-2,2-diphenyl-2-(pyrrolidin-3-yl)acetonitrile hydrobromide, Ak-87344, J-502402, (s)-2,2-diphenyl-2-(pyrrolidin-3-yl)acetonitrile (hydrobromide), (s)-2,2-diphenyl-2-(pyrrolidin-3-yl)acetonitrile(hydrobromide)
Molecular Formula
C18H19BrN2
Molecular Weight
343.268  g/mol
InChI Key
LJVBBQWRRWKVJD-UNTBIKODSA-N

1 2D Structure

CAS 194602-27-2

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
2,2-diphenyl-2-[(3S)-pyrrolidin-3-yl]acetonitrile;hydrobromide
2.1.2 InChI
InChI=1S/C18H18N2.BrH/c19-14-18(17-11-12-20-13-17,15-7-3-1-4-8-15)16-9-5-2-6-10-16;/h1-10,17,20H,11-13H2;1H/t17-;/m1./s1
2.1.3 InChI Key
LJVBBQWRRWKVJD-UNTBIKODSA-N
2.1.4 Canonical SMILES
C1CNCC1C(C#N)(C2=CC=CC=C2)C3=CC=CC=C3.Br
2.1.5 Isomeric SMILES
C1CNC[C@@H]1C(C#N)(C2=CC=CC=C2)C3=CC=CC=C3.Br
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 194602-27-2

2. (s)-2,2-diphenyl-2-(pyrrolidin-3-yl)acetonitrile Hydrobromide

3. Ak-87344

4. J-502402

5. (s)-2,2-diphenyl-2-(pyrrolidin-3-yl)acetonitrile (hydrobromide)

6. (s)-2,2-diphenyl-2-(pyrrolidin-3-yl)acetonitrile(hydrobromide)

7. 2,2-diphenyl-2-[(3s)-pyrrolidin-3-yl]acetonitrile Hydrobromide

8. C18h18n2.hbr

9. 2,2-diphenyl-2-[(3s)-pyrrolidin-3-yl]acetonitrile;hydrobromide

10. Schembl3491155

11. Molport-005-942-999

12. (s)-2,2-diphenyl-2-(3-pyrrolidinyl)acetonitrile Hydrobromide

13. Cs-m0159

14. Ks-00001e1e

15. Akos022184339

16. Ac-26435

17. Acm194602272

18. Kb-63486

19. Bg01055916

20. St24035774

21. X3173

22. Diphenyl[(s)-pyrrolidin-3-yl]acetonitrile Hydrobromide

23. Difenyl[(s)-pyrrolidine-3-yl]acetonitrilhydrobromide

24. (s)-alpha,alpha-diphenyl-3-pyrrolidineacetonitrile Hydrobromide

2.3 Create Date
2008-07-28
3 Chemical and Physical Properties
Molecular Weight 343.268 g/mol
Molecular Formula C18H19BrN2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count2
Rotatable Bond Count3
Exact Mass342.073 g/mol
Monoisotopic Mass342.073 g/mol
Topological Polar Surface Area35.8 A^2
Heavy Atom Count21
Formal Charge0
Complexity337
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count2
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