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2-(dibutylamino)-1-[8-(trifluoromethyl)benzo[e][1]benzothiol-4-yl],et

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摘 要: 2-(dibutylamino)-1-[8-(trifluoromethyl)benzo[e][1]benzothiol-4-yl],ethanol,Canonical SMILES: CCCCN(CCCC)CC(C1=C2C(=C3C=C(C=CC3=C1)C(F)(F)F)C=CS2)O,InChI: InChI=1/C23H28F3NOS/c1-3-5-10-27(11-6-4-2)15-21(28)20-13-16-7-8-17(23,(24,25)26)14-19(16)18-9-1
[Synonyms]

[Structure]
 2-(dibutylamino)-1-[8-(trifluoromethyl)benzo[e][1]benzothiol-4-yl],et

[ Properties Computed from Structure]
Molecular Weight423.53473 [g/mol]
Molecular FormulaC23H28F3NOS
XLogP6.8
H-Bond Donor1
H-Bond Acceptor5
Rotatable Bond Count9
Exact Mass423.18437
MonoIsotopic Mass423.18437
Topological Polar Surface Area23.5
Heavy Atom Count29
Formal Charge0
Complexity495
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count1
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: 2-(dibutylamino)-1-[8-(trifluoromethyl)benzo[e][1]benzothiol-4-yl]
ethanol
Canonical SMILES: CCCCN(CCCC)CC(C1=C2C(=C3C=C(C=CC3=C1)C(F)(F)F)C=CS2)O
InChI: InChI=1/C23H28F3NOS/c1-3-5-10-27(11-6-4-2)15-21(28)20-13-16-7-8-17(23
(24,25)26)14-19(16)18-9-12-29-22(18)20/h7-9,12-14,21,28H,3-6,10-11,15H2,
1-2H3

 
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