MolPort-002-052-043

Synopsis, Chemistry

ANALYTICAL SOLUTION(s)

1 BioAnalytical Methods

1 BioAnalytical Methods

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Also known as: 83891-03-6, Desmethylfluoxetine, 56161-73-0, 3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine, 3-phenyl-3-(4-(trifluoromethyl)phenoxy)propan-1-amine, 3-phenyl-3-(4-trifluoromethyl-phenoxy)-propylamine

Molecular Formula

C₁₆H₁₆F₃NO

Molecular Weight

295.30 g/mol

InChI Key

WIQRCHMSJFFONW-UHFFFAOYSA-N

FDA UNII

K8D70XE2F4

1 2D Structure

MolPort-002-052-043

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine

2.1.2 InChI

InChI=1S/C16H16F3NO/c17-16(18,19)13-6-8-14(9-7-13)21-15(10-11-20)12-4-2-1-3-5-12/h1-9,15H,10-11,20H2

2.1.3 InChI Key

WIQRCHMSJFFONW-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1=CC=C(C=C1)C(CCN)OC2=CC=C(C=C2)C(F)(F)F

2.2 Other Identifiers

2.2.1 UNII

K8D70XE2F4

2.3 Synonyms

2.3.1 MeSH Synonyms

1. Desmethylfluoxetine

2. Norfluoxetin

3. Norfluoxetine Hydrochloride

4. Norfluoxetine, (+-)-isomer

2.3.2 Depositor-Supplied Synonyms

1. 83891-03-6

2. Desmethylfluoxetine

3. 56161-73-0

4. 3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine

5. 3-phenyl-3-(4-(trifluoromethyl)phenoxy)propan-1-amine

6. 3-phenyl-3-(4-trifluoromethyl-phenoxy)-propylamine

7. K8d70xe2f4

8. Benzenepropanamine, Gamma-(4-(trifluoromethyl)phenoxy)-

9. Benzenepropanamine, Gamma-[4-(trifluoromethyl)phenoxy]-

10. Unii-k8d70xe2f4

11. Gamma-(4-(trifluoromethyl)phenoxy)benzenepropanamine

12. Chembl1494

13. Gtpl208

14. Schembl686500

15. Dtxsid80866540

16. Chebi:180876

17. (+/-)-desmethylfluoxetine

18. Bcp20944

19. Bdbm50180661

20. Nsc675448

21. Akos015911091

22. Norfluoxetine Hcl;n-desmethylfluoxetine

23. Nsc-675448

24. Sb32578

25. Sb32682

26. Sb38941

27. Ft-0673087

28. Ft-0673088

29. Ft-0673089

30. 3-(4-trifluoromethylphenoxy)-3-phenylproplyamine

31. A840679

32. L001023

33. Q7452012

34. 3-phenyl-3-[4-(triluoromethyl)phenoxy]propan-1-amine

35. 3-phenyl-3[4'-trifluoromethyl-phenoxy]-propan-1-amine

36. 3-phenyl-3-[4-(trifluoromethyl)phenoxy]-1-propanamine #

37. Benzenepropanamine, .gamma.-[4-(trifluoromethyl)phenoxy]-

38. Benzenepropanamine, Gamma-[4-(trifluoromethyl)phenoxy]-, (+/-)-

39. Benzenepropanamine, .gamma.-(4-(trifluoromethyl)phenoxy)-, (+/-)-

2.4 Create Date

2005-03-25

3 Chemical and Physical Properties

Molecular Formula	C₁₆H₁₆F₃NO
Molecular Weight	295.30 g/mol
XLogP3	3.5
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	5
Exact Mass	295.11839862 g/mol
Monoisotopic Mass	295.11839862 g/mol
Topological Polar Surface Area	35.2 Å²
Heavy Atom Count	21
Formal Charge	0
Complexity	294
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1