CAS 220352-38-5

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Also known as: 220352-38-5, 1006614-49-8, (1r,2s)-2-(3,4-difluorophenyl)cyclopropan-1-amine, Cyclopropanamine, 2-(3,4-difluorophenyl)-, (1r,2s)-, (1r,2s)-rel-2-(3,4-difluorophenyl)cyclopropanamine, (1r,2s)-2-(3,4-difluoro-phenyl)-cyclopropylamine

Molecular Formula

C₉H₉F₂N

Molecular Weight

169.17 g/mol

InChI Key

QVUBIQNXHRPJKK-IMTBSYHQSA-N

FDA UNII

OIY4B72TG1

1 2D Structure

CAS 220352-38-5

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(1R,2S)-2-(3,4-difluorophenyl)cyclopropan-1-amine

2.1.2 InChI

InChI=1S/C9H9F2N/c10-7-2-1-5(3-8(7)11)6-4-9(6)12/h1-3,6,9H,4,12H2/t6-,9+/m0/s1

2.1.3 InChI Key

QVUBIQNXHRPJKK-IMTBSYHQSA-N

2.1.4 Canonical SMILES

C1C(C1N)C2=CC(=C(C=C2)F)F

2.1.5 Isomeric SMILES

C1[C@H]([C@@H]1N)C2=CC(=C(C=C2)F)F

2.2 Other Identifiers

2.2.1 UNII

OIY4B72TG1

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 220352-38-5

2. 1006614-49-8

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

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

5. (1r,2s)-rel-2-(3,4-difluorophenyl)cyclopropanamine

6. (1r,2s)-2-(3,4-difluoro-phenyl)-cyclopropylamine

7. Oiy4b72tg1

8. (1r, 2s)-rel-2-(3, 4-difluorophenyl)cyclopropanamine

9. (1r,2s)-2-(3,4-difluorophenyl)cyclopropylamine

10. 2-(3,4-difluorophenyl)cyclopropanamine, (1r,2s)-

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

12. Unii-oiy4b72tg1

13. Schembl245340

14. Ambz0380

15. Ticagrelor Related Compound 31

16. Chembl4589166

17. Dtxsid70431443

18. Mfcd16621156

19. Zinc33975233

20. Akos015951193

21. Ac-25874

22. Am20090745

23. Cs-0006751

24. A850997

25. (1r-trans)-2-(3,4-difluorophenyl)cyclopropanamine

26. (1r,2s)-2-(3,4-difluorophenyl)cyclopropane-1-amine

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

28. F1916-7272

29. (1r Trans)-2-(3,4-difluorophenyl)cyclopropane Amine

30. Trans-(1r,2s)-2-(3,4-difluorophenyl)cyclopropylamine

2.4 Create Date

2006-10-25

3 Chemical and Physical Properties

Molecular Formula	C₉H₉F₂N
Molecular Weight	169.17 g/mol
XLogP3	1.4
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	1
Exact Mass	169.07030562 g/mol
Monoisotopic Mass	169.07030562 g/mol
Topological Polar Surface Area	26 Å²
Heavy Atom Count	12
Formal Charge	0
Complexity	174
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1