1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

ethyl (1E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]ethanimidate

2.1.2 InChI

InChI=1S/C18H24F3NO2/c1-3-23-13(2)22-24-12-14-9-10-16(15-7-5-4-6-8-15)17(11-14)18(19,20)21/h9-11,15H,3-8,12H2,1-2H3/b22-13+

2.1.3 InChI Key

WOUZBNWNCNNUOH-LPYMAVHISA-N

2.1.4 Canonical SMILES

CCOC(=NOCC1=CC(=C(C=C1)C2CCCCC2)C(F)(F)F)C

2.1.5 Isomeric SMILES

CCO/C(=N/OCC1=CC(=C(C=C1)C2CCCCC2)C(F)(F)F)/C

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 1418144-65-6

2. Schembl15156580

3. (z)-(ethyl N-{[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy}ethanecarboximidate)

4. Ac4186

5. Cs-0056823

2.3 Create Date

2013-09-09

3 Chemical and Physical Properties

Molecular Formula	C₁₈H₂₄F₃NO₂
Molecular Weight	343.4 g/mol
XLogP3	6
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	6
Exact Mass	343.17591349 g/mol
Monoisotopic Mass	343.17591349 g/mol
Topological Polar Surface Area	30.8 Å²
Heavy Atom Count	24
Formal Charge	0
Complexity	406
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

CAS 1418144-65-6