CAS 194602-27-2

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Chemistry

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Also known as: 194602-27-2, 2,2-diphenyl-2-[(3s)-pyrrolidin-3-yl]acetonitrile;hydrobromide, Difenyl[(s)-pyrrolidine-3-yl]acetonitrilhydrobromide, (s)-alpha,alpha-diphenyl-3-pyrrolidineacetonitrile hydrobromide, (s)-2,2-diphenyl-2-(pyrrolidin-3-yl)acetonitrile hbr, (s)-2,2-diphenyl-2(3-pyrrolidinyl)acetonitrile hydrobromide

Molecular Formula

C₁₈H₁₉BrN₂

Molecular Weight

343.3 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. 2,2-diphenyl-2-[(3s)-pyrrolidin-3-yl]acetonitrile;hydrobromide

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

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

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

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

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

8. Ec 421-810-4

9. Schembl3491155

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

11. Amy40822

12. Cs-m0159

13. Akos022184339

14. Ac-26435

15. Cs-13046

16. A880188

17. J-502402

18. (s)-2,2-diphenyl-2-(pyrrolidin-3-yl)acetonitrilehydrobromide

19. Diphenyl[(3s)-3-pyrrolidinyl]acetonitrile Hydrobromide (1:1)

20. 3-(s)-(+)-(1-cyano-1,1-diphenylmethyl)pyrrolidine Hydrobromide

2.3 Create Date

2008-07-28

3 Chemical and Physical Properties

Molecular Formula	C₁₈H₁₉BrN₂
Molecular Weight	343.3 g/mol
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	3
Exact Mass	342.07316 g/mol
Monoisotopic Mass	342.07316 g/mol
Topological Polar Surface Area	35.8 Å²
Heavy Atom Count	21
Formal Charge	0
Complexity	337
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2