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2D Structure
Also known as: 220352-39-6, (1r,2s)-2-(3,4-difluorophenyl)cyclopropanamine (2r,3r)-2,3-dihydroxybutanedioate, Cyclopropanamine,2-(3,4-difluorophenyl)-(1r,2s)-(2r,3r)-2,3-dihydroxybutanedioate, (1r,2s)-2-(3,4-difluorophenyl)cyclopropan-1-amine;(2r,3r)-2,3-dihydroxybutanedioic acid, Schembl1509199, Dtxsid40680608
Molecular Formula
C13H15F2NO6
Molecular Weight
319.26  g/mol
InChI Key
FXPRRXBPZROCLZ-ABXGAMCJSA-N

1 2D Structure

2D Structure

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
(1R,2S)-2-(3,4-difluorophenyl)cyclopropan-1-amine;(2R,3R)-2,3-dihydroxybutanedioic acid
2.1.2 InChI
InChI=1S/C9H9F2N.C4H6O6/c10-7-2-1-5(3-8(7)11)6-4-9(6)12;5-1(3(7)8)2(6)4(9)10/h1-3,6,9H,4,12H2;1-2,5-6H,(H,7,8)(H,9,10)/t6-,9+;1-,2-/m01/s1
2.1.3 InChI Key
FXPRRXBPZROCLZ-ABXGAMCJSA-N
2.1.4 Canonical SMILES
C1C(C1N)C2=CC(=C(C=C2)F)F.C(C(C(=O)O)O)(C(=O)O)O
2.1.5 Isomeric SMILES
C1[C@H]([C@@H]1N)C2=CC(=C(C=C2)F)F.[C@@H]([C@H](C(=O)O)O)(C(=O)O)O
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 220352-39-6

2. (1r,2s)-2-(3,4-difluorophenyl)cyclopropanamine (2r,3r)-2,3-dihydroxybutanedioate

3. Cyclopropanamine,2-(3,4-difluorophenyl)-(1r,2s)-(2r,3r)-2,3-dihydroxybutanedioate

4. (1r,2s)-2-(3,4-difluorophenyl)cyclopropan-1-amine;(2r,3r)-2,3-dihydroxybutanedioic Acid

5. Schembl1509199

6. Dtxsid40680608

7. Amy38691

8. Mfcd22648279

9. Akos016004944

10. Ds-3824

11. Ex-7183

12. (1r,2s)-2-(3,4-difluorophenyl)cyclopropanamine(2r,3r)-2,3-dihydroxysuccinate

13. Cs-0157171

14. C74114

15. A878789

16. (1r,2s)-2-(3,4-difluorophenyl)cyclopropanamine L-tartaric Acid

17. (1r,2s)-2-(3,4-difluorophenyl)cyclopropan-1-amine; (2r,3r)-2,3-dihydroxybutanedioic Acid

18. (2r,3r)-2,3-dihydroxybutanedioic Acid--(1r,2s)-2-(3,4-difluorophenyl)cyclopropan-1-amine (1/1)

2.3 Create Date
2011-05-31
3 Chemical and Physical Properties
Molecular Weight 319.26 g/mol
Molecular Formula C13H15F2NO6
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count9
Rotatable Bond Count4
Exact Mass319.08674352 g/mol
Monoisotopic Mass319.08674352 g/mol
Topological Polar Surface Area141 Ų
Heavy Atom Count22
Formal Charge0
Complexity308
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count2