CAS 168828-81-7

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Also known as: 168828-81-7, N-benzyloxycarbonyl-3-fluoro-4-morpholinoaniline, Benzyl n-(3-fluoro-4-morpholin-4-ylphenyl)carbamate, Benzyl 3-fluoro-4-morpholinophenylcarbamate, 3-fluoro-n-cbz-4-morpholinoaniline, Benzyl 3-fluoro-4-(4-morpholinyl)phenylcarbamate

Molecular Formula

C₁₈H₁₉FN₂O₃

Molecular Weight

330.4 g/mol

InChI Key

XKGUZGHMWUIYDR-UHFFFAOYSA-N

1 2D Structure

CAS 168828-81-7

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

benzyl N-(3-fluoro-4-morpholin-4-ylphenyl)carbamate

2.1.2 InChI

InChI=1S/C18H19FN2O3/c19-16-12-15(6-7-17(16)21-8-10-23-11-9-21)20-18(22)24-13-14-4-2-1-3-5-14/h1-7,12H,8-11,13H2,(H,20,22)

2.1.3 InChI Key

XKGUZGHMWUIYDR-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1COCCN1C2=C(C=C(C=C2)NC(=O)OCC3=CC=CC=C3)F

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 168828-81-7

2. N-benzyloxycarbonyl-3-fluoro-4-morpholinoaniline

3. Benzyl N-(3-fluoro-4-morpholin-4-ylphenyl)carbamate

4. Benzyl 3-fluoro-4-morpholinophenylcarbamate

5. 3-fluoro-n-cbz-4-morpholinoaniline

6. Benzyl 3-fluoro-4-(4-morpholinyl)phenylcarbamate

7. Benzyl 3-fluoro-4-(4-morpholinyl)phenyl)carbamate

8. Mfcd06658240

9. (3-fluoro-4-morpholin-4-yl-phenyl)-carbamic Acid Benzyl Ester

10. Carbamic Acid, [3-fluoro-4-(4-morpholinyl)phenyl]-, Phenylmethyl Ester

11. N-carbobenzoxy-3-fluoro-4-morpholinyl Aniline

12. Benzyl [3-fluoro-4-(morpholin-4-yl)phenyl]carbamate

13. (3-fluoro-4-morpholinophenyl)carbamic Acid Benzyl Ester

14. Benzyl N-[3-fluoro-4-(morpholin-4-yl)phenyl]carbamate

15. (3-fluoro-4-morpholin-4-ylphenyl)carbamic Acid Benzyl Ester

16. Ammoniumgluconate

17. Carbamic Acid, N-[3-fluoro-4-(4-morpholinyl)phenyl]-, Phenylmethyl Ester

18. Schembl2152084

19. Chembl5005501

20. Dtxsid50415463

21. Bcp08806

22. Zinc4710359

23. Stk688840

24. Akos005601537

25. Ac-22727

26. As-67703

27. Sy019397

28. Carbobenzoxy-3-fluoro-4-morpholinyl-aniline

29. Db-043766

30. Am20030127

31. Cs-0150068

32. Ft-0643614

33. N-carbobenzyloxy-3-fluoro-4-morpholinyl Aniline

34. 828b817

35. A811023

36. J-523484

37. (phenylmethyl) N-(3-fluoranyl-4-morpholin-4-yl-phenyl)carbamate

38. [3-fluoro-4(4-morpholinyl)phenyl]carbamic Acid Phenylmethyl Ester

39. N-[3-fluoro-4-(4-morpholinyl)phenyl]carbamic Acid (phenylmethyl) Ester

2.3 Create Date

2005-11-30

3 Chemical and Physical Properties

Molecular Formula	C₁₈H₁₉FN₂O₃
Molecular Weight	330.4 g/mol
XLogP3	2.8
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	5
Exact Mass	330.13797063 g/mol
Monoisotopic Mass	330.13797063 g/mol
Topological Polar Surface Area	50.8 Å²
Heavy Atom Count	24
Formal Charge	0
Complexity	398
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1