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BAS 00278741,N-[2,2,2-Trichloro-1-(naphthalen-2-ylamino)-ethyl]-acetam

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摘 要:BAS 00278741,N-[2,2,2-Trichloro-1-(naphthalen-2-ylamino)-ethyl]-acetamide, N-[2,2,2-trichloro-1-(naphthalen-2-ylamino)ethyl]acetamide,Canonical SMILES: CC(=O)NC(C(Cl)(Cl)Cl)NC1=CC2=CC=CC=C2C=C1,InChI: InChI=1/C14H13Cl3N2O/c1-9(20)18-13(14(15,,16)17)1
[Synonyms]
BAS 00278741
N-[2,2,2-Trichloro-1-(naphthalen-2-ylamino)-ethyl]-acetamide

[Structure]
BAS 00278741,N-[2,2,2-Trichloro-1-(naphthalen-2-ylamino)-ethyl]-acetam

[ Properties Computed from Structure]
Molecular Weight331.62482 [g/mol]
Molecular FormulaC14H13Cl3N2O
XLogP4.9
H-Bond Donor2
H-Bond Acceptor2
Rotatable Bond Count3
Tautomer Count2
Exact Mass330.009346
MonoIsotopic Mass330.009346
Topological Polar Surface Area41.1
Heavy Atom Count20
Formal Charge0
Complexity346
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: N-[2,2,2-trichloro-1-(naphthalen-2-ylamino)ethyl]acetamide
Canonical SMILES: CC(=O)NC(C(Cl)(Cl)Cl)NC1=CC2=CC=CC=C2C=C1
InChI: InChI=1/C14H13Cl3N2O/c1-9(20)18-13(14(15,
16)17)19-12-7-6-10-4-2-3-5-11(10)8-12/h2-8,13,19H,1H3,(H,18,20)/f/h18H

 
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