Please Wait
Applying Filters...
Menu
Xls
2D Structure
Also known as: 376608-71-8, (1r,2s)-2-(3,4-difluorophenyl)cyclopropanaminium (2r)-hydroxy(phenyl)ethanoate, Th0osf4lf9, (1r,2s)-2-(3,4-difluorophenyl)cyclopropanamine (2r)-hydroxy(phenyl)ethanoate, (1r,2s)-2-(3,4-difluorophenyl)cyclopropan-1-amine;(2r)-2-hydroxy-2-phenylacetic acid, (1r,2s)-2-(3,4-difluorophenyl)cyclopropanamine r-mandelate
Molecular Formula
C17H17F2NO3
Molecular Weight
321.32  g/mol
InChI Key
GUESUQPLVFMJIT-KLTOLQSASA-N
FDA UNII
TH0OSF4LF9

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)-2-hydroxy-2-phenylacetic acid
2.1.2 InChI
InChI=1S/C9H9F2N.C8H8O3/c10-7-2-1-5(3-8(7)11)6-4-9(6)12;9-7(8(10)11)6-4-2-1-3-5-6/h1-3,6,9H,4,12H2;1-5,7,9H,(H,10,11)/t6-,9+;7-/m01/s1
2.1.3 InChI Key
GUESUQPLVFMJIT-KLTOLQSASA-N
2.1.4 Canonical SMILES
C1C(C1N)C2=CC(=C(C=C2)F)F.C1=CC=C(C=C1)C(C(=O)O)O
2.1.5 Isomeric SMILES
C1[C@H]([C@@H]1N)C2=CC(=C(C=C2)F)F.C1=CC=C(C=C1)[C@H](C(=O)O)O
2.2 Other Identifiers
2.2.1 UNII
TH0OSF4LF9
2.3 Synonyms
2.3.1 Depositor-Supplied Synonyms

1. 376608-71-8

2. (1r,2s)-2-(3,4-difluorophenyl)cyclopropanaminium (2r)-hydroxy(phenyl)ethanoate

3. Th0osf4lf9

4. (1r,2s)-2-(3,4-difluorophenyl)cyclopropanamine (2r)-hydroxy(phenyl)ethanoate

5. (1r,2s)-2-(3,4-difluorophenyl)cyclopropan-1-amine;(2r)-2-hydroxy-2-phenylacetic Acid

6. (1r,2s)-2-(3,4-difluorophenyl)cyclopropanamine R-mandelate

7. (1r,2s)-2-(3,4-difluorophenyl)cyclopropanamine (r)-2-hydroxy-2-phenylacetic Acid

8. Trans-(1r,2s)-2-(3,4-difluorophenyl)cyclopropanamine (2r)-2-hydroxy-2-phenylethanoate

9. (alphar)-alpha-hydroxybenzeneacetic Acid Compd. With (1r,2s)-2-(3,4-difluorophenyl)cyclopropanamine

10. (1r,2s)-2-(3,4-difluorophenyl)cyclopropan-1-amine; (2r)-2-hydroxy-2-phenylacetic Acid

11. Ex-7182

12. Unii-th0osf4lf9

13. Ambz0379

14. Ticagrelor Related Compound 107

15. Dtxsid60433193

16. Cs-m1881

17. Mfcd21362980

18. Akos022186450

19. Am85747

20. Ac-27491

21. As-51549

22. P12919

23. Ticagrelor Related Compound A [usp-rs]

24. (1r,2s)-2-(3,4-difluorophenyl)cyclopropanamine D-mandelic Acid

25. (1r,2r)-2-(3,4-difluorophenyl) Cyclopropanamine (s)-(carboxylato(phenyl) Methyl)holmium

26. (1r,2s)-2-(3,4-difluorophenyl)cyclopropan-1-amine (2r)-2-hydroxy-2-phenylacetic Acid

27. (1r,2s)-2-(3,4-difluorophenyl)cyclopropan-1-amine (2r)-2-hydroxy-2-phenylacetic Acid

28. (1r,2s)-2-(3,4-difluorophenyl)cyclopropanamine(r)-2-hydroxy-2-phenylacetate

29. (1r,2s)-2-(3,4-difluorophenyl)cyclopropanamine; (r)-2-hydroxy-2-phenylacetate

30. (2r)-hydroxy(phenyl)acetic Acid--(1r,2s)-2-(3,4-difluorophenyl)cyclopropan-1-amine (1/1)

2.4 Create Date
2006-10-25
3 Chemical and Physical Properties
Molecular Weight 321.32 g/mol
Molecular Formula C17H17F2NO3
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count3
Exact Mass321.11764973 g/mol
Monoisotopic Mass321.11764973 g/mol
Topological Polar Surface Area83.6 Ų
Heavy Atom Count23
Formal Charge0
Complexity312
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count2