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T0518-3836,,, :Molecular Weight469.25185 [g/mol]Molecular FormulaC20

放大字体  缩小字体 更新日期:2019-02-24  浏览次数:2
摘 要:T0518-3836,,, :Molecular Weight469.25185 [g/mol]Molecular FormulaC20H16BrF3N2O3XLogP4.5H-Bond Donor2H-Bond Acceptor7Rotatable Bond Count7Tautomer Count2Exact Mass468.02964MonoIsotopic Mass468.02964Topological Polar Surface Area63.5Heavy Atom Count2
[Synonyms]
T0518-3836


Properties Computed from Structure:Molecular Weight469.25185 [g/mol]Molecular FormulaC20H16BrF3N2O3XLogP4.5H-Bond Donor2H-Bond Acceptor7Rotatable Bond Count7Tautomer Count2Exact Mass468.02964MonoIsotopic Mass468.02964Topological Polar Surface Area63.5Heavy Atom Count29Formal Charge0Complexity530Isotope Atom Count0Defined Atom StereoCenter Count0Undefined Atom StereoCenter Count0Defined Bond StereoCenter Count0Undefined Bond StereoCenter Count0Covalently-Bonded Unit Count1

Descriptors Computed from Structure:IUPAC Name: 2-[[2-(4-bromophenoxy)-5-(trifluoromethyl)phenyl]amino]-N-(furan-2-
ylmethyl)acetamide
Canonical SMILES: C1=COC(=C1)CNC(=O)CNC2=C(C=CC(=C2)C(F)(F)F)OC3=CC=C(C=C3)Br
InChI: InChI=1/C20H16BrF3N2O3/c21-14-4-6-15(7-5-14)29-18-8-3-13(20(22,
23)24)10-17(18)25-12-19(27)26-11-16-2-1-9-28-16/h1-10,25H,11-12H2,(H,26,
27)/f/h26H


Compound Info:CID: 2456652  Create Date: 2019-02-24

Similar Compounds: 5 Links


Substance Info:Substances: 4 Links

Category: [for same structure substances]Biological Properties: 1 Link
   DiscoveryGate ( 1 )
SID: 9363760 - External ID: 2456652

Substance Vendors: 2 Links
   Ambinter ( 1 )
SID: 25179833 - External ID: T0518-3836
   ChemSpider ( 1 )
SID: 30679165 - External ID: 1833936

Theoretical Properties: 1 Link
   ChemDB ( 1 )
SID: 6296348 - External ID: 5422609

ASN1DisplaySaveXMLDisplaySaveSDFDisplaySave Compound ID2456652Molecular Weight469.25185 [g/mol]Molecular FormulaC20H16BrF3N2O3XLogP4.5H-Bond Donor2H-Bond Acceptor7  Links
Chemical Structure Search

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[Structure]
T0518-3836,,,   :Molecular Weight469.25185 [g/mol]Molecular FormulaC20

[ Properties Computed from Structure]
Molecular Weight469.25185 [g/mol]
Molecular FormulaC20H16BrF3N2O3
XLogP4.5
H-Bond Donor2
H-Bond Acceptor7
Rotatable Bond Count7
Tautomer Count2
Exact Mass468.02964
MonoIsotopic Mass468.02964
Topological Polar Surface Area63.5
Heavy Atom Count29
Formal Charge0
Complexity530
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: 2-[[2-(4-bromophenoxy)-5-(trifluoromethyl)phenyl]amino]-N-(furan-2-
ylmethyl)acetamide
Canonical SMILES: C1=COC(=C1)CNC(=O)CNC2=C(C=CC(=C2)C(F)(F)F)OC3=CC=C(C=C3)Br
InChI: InChI=1/C20H16BrF3N2O3/c21-14-4-6-15(7-5-14)29-18-8-3-13(20(22,
23)24)10-17(18)25-12-19(27)26-11-16-2-1-9-28-16/h1-10,25H,11-12H2,(H,26,
27)/f/h26H

 
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