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Home > Fluorides > 119052-96-9
119052-96-9 | 1,4-Naphthalenedione, 2-(3,7-dimethyl-2,6-octadienyl)-3-(trifluoromethyl)-, (E)- (9CI)
CAS No: 119052-96-9 Catalog No: AG000P5H MDL No:
Product Description
Catalog Number:
AG000P5H
Chemical Name:
1,4-Naphthalenedione, 2-(3,7-dimethyl-2,6-octadienyl)-3-(trifluoromethyl)-, (E)- (9CI)
CAS Number:
119052-96-9
Molecular Formula:
C21H21F3O2
Molecular Weight:
362.3854
IUPAC Name:
2-(3,7-dimethylocta-2,6-dienyl)-3-(trifluoromethyl)naphthalene-1,4-dione
InChI:
InChI=1S/C21H21F3O2/c1-13(2)7-6-8-14(3)11-12-17-18(21(22,23)24)20(26)16-10-5-4-9-15(16)19(17)25/h4-5,7,9-11H,6,8,12H2,1-3H3
InChI Key:
AEPNMJWSTKATHF-UHFFFAOYSA-N
SMILES:
C/C(=C\CC1=C(C(=O)c2c(C1=O)cccc2)C(F)(F)F)/CCC=C(C)C
Properties
Complexity:
661
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
362.149g/mol
Formal Charge:
0
Heavy Atom Count:
26
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
362.392g/mol
Monoisotopic Mass:
362.149g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
34.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
XLogP3:
6.1
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