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2D Structure
Also known as: 61747-22-6, (nz)-n-[5-methoxy-1-[4-(trifluoromethyl)phenyl]pentylidene]hydroxylamine, 1-pentanone, 5-methoxy-1-[4-(trifluoromethyl) phenyl] -, oxime, (e)-n-{5-methoxy-1-[4-(trifluoromethyl)phenyl]pentylidene}hydroxylamine, (e)-5-methoxy-1-(4-(trifluoromethyl)phenyl)pentan-1-one oxime, Dtxsid70594082
Molecular Formula
C13H16F3NO2
Molecular Weight
275.27  g/mol
InChI Key
UDCRPPVSQRFBKJ-ATVHPVEESA-N

1 2D Structure

2D Structure

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
(NZ)-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-ATVHPVEESA-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 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 61747-22-6

2. (nz)-n-[5-methoxy-1-[4-(trifluoromethyl)phenyl]pentylidene]hydroxylamine

3. 1-pentanone, 5-methoxy-1-[4-(trifluoromethyl) Phenyl] -, Oxime

4. (e)-n-{5-methoxy-1-[4-(trifluoromethyl)phenyl]pentylidene}hydroxylamine

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

6. Dtxsid70594082

7. Bcp14189

8. Zinc100047457

9. As-71111

10. Q27293563

11. (e)-5-methoxy-1-[4-(trifluoromethyl)phenyl]pentane-1-one Oxime

12. N-{(1z)-5-methoxy-1-[4-(trifluoromethyl)phenyl]pentylidene}hydroxylamine

13. (z)-n-{5-methoxy-1-[4-(trifluoromethyl)phenyl]pentylidene}hydroxylamine

2.3 Create Date
2007-12-04
3 Chemical and Physical Properties
Molecular Weight 275.27 g/mol
Molecular Formula C13H16F3NO2
XLogP33.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count6
Exact Mass275.11331324 g/mol
Monoisotopic Mass275.11331324 g/mol
Topological Polar Surface Area41.8 Ų
Heavy Atom Count19
Formal Charge0
Complexity284
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1