CAS 88699-84-7

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Also known as: 88699-84-7, 61747-22-6, (ne)-n-[5-methoxy-1-[4-(trifluoromethyl)phenyl]pentylidene]hydroxylamine, X5002xn6wq, 5-methoxy-1-[4-(trifluoromethyl)phenyl]-1-pentanone oxime, N-(5-methoxy-1-(4-(trifluoromethyl)phenyl)pentylidene)hydroxylamine, (e)-

Molecular Formula

C₁₃H₁₆F₃NO₂

Molecular Weight

275.27 g/mol

InChI Key

UDCRPPVSQRFBKJ-SFQUDFHCSA-N

FDA UNII

X5002XN6WQ

1 2D Structure

CAS 88699-84-7

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(NE)-N-[5-methoxy-1-[4-(trifluoromethyl)phenyl]pentylidene]hydroxylamine

2.1.2 InChI

InChI=1S/C13H16F3NO2/c1-19-9-3-2-4-12(17-18)10-5-7-11(8-6-10)13(14,15)16/h5-8,18H,2-4,9H2,1H3/b17-12+

2.1.3 InChI Key

UDCRPPVSQRFBKJ-SFQUDFHCSA-N

2.1.4 Canonical SMILES

COCCCCC(=NO)C1=CC=C(C=C1)C(F)(F)F

2.1.5 Isomeric SMILES

COCCCC/C(=N\O)/C1=CC=C(C=C1)C(F)(F)F

2.2 Other Identifiers

2.2.1 UNII

X5002XN6WQ

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 88699-84-7

2. 61747-22-6

3. (ne)-n-[5-methoxy-1-[4-(trifluoromethyl)phenyl]pentylidene]hydroxylamine

4. X5002xn6wq

5. 5-methoxy-1-[4-(trifluoromethyl)phenyl]-1-pentanone Oxime

6. N-(5-methoxy-1-(4-(trifluoromethyl)phenyl)pentylidene)hydroxylamine, (e)-

7. (e)-5-methoxy-1-(4-(trifluoromethyl)phenyl)pentan-1-oneoxime

8. 5-methoxy-1-[4-(trifluoromethyl)phenyl]-1-pentanone Oxime(fluvoxamine Impurity)

9. 1-pentanone-5-methoxy-1-[4-(trifluoromethyl)phenyl]-oxime

10. 1-pentanone,5-methoxy-1-[4-(trifluoromethyl)phenyl]-, Oxime, (1e)-

11. Unii-x5002xn6wq

12. (e)-5-methoxy-1-(4-(trifluoromethyl)phenyl)pentan-1-one Oxime

13. Schembl16220739

14. Zinc22007134

15. Des(ethylamine) Fluvoxamine Oxime

16. D96090

17. 747m226

18. A868643

19. Fluvoxamine Maleate Impurity I [ep Impurity]

20. 5-methoxy-1-[4-(trifluoromethyl)phenyl]-1-pentanoneoxime

21. 1-pentanone, 5-methoxy-1-(4-(trifluoromethyl)phenyl)-, Oxime, (1e)-

22. Fluvoxamine Maleate Impurity, 5-methoxy-4'-(trifluoromethyl)valerophenone Oxime- [usp Impurity]

2.4 Create Date

2006-10-26

3 Chemical and Physical Properties

Molecular Formula	C₁₃H₁₆F₃NO₂
Molecular Weight	275.27 g/mol
XLogP3	3.2
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	6
Exact Mass	275.11331324 g/mol
Monoisotopic Mass	275.11331324 g/mol
Topological Polar Surface Area	41.8 Å²
Heavy Atom Count	19
Formal Charge	0
Complexity	284
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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