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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

CAS 61747-22-6

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 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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