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4-[({amino[3-chloro-5-(trifluoromethyl)pyridin-2-yl]methylidene}amino)oxy]-4-oxobutanoic acid

4-[({amino[3-chloro-5-(trifluoromethyl)pyridin-2-yl]methylidene}amino)oxy]-4-oxobutanoic acid

CAS: 400076-71-3

Formula: C11H9ClF3N3O4

SMILES: NC(=NOC(=O)CCC(O)=O)C1=C(Cl)C=C(C=N1)C(F)(F)F

IUPAC: 4-[({amino[3-chloro-5-(trifluoromethyl)pyridin-2-yl]methylidene}amino)oxy]-4-oxobutanoic acid

InChI: InChI=1S/C11H9ClF3N3O4/c12-6-3-5(11(13,14)15)4-17-9(6)10(16)18-22-8(21)2-1-7(19)20/h3-4H,1-2H2,(H2,16,18)(H,19,20)

Composition: C (38.90%), H (2.67%), Cl (10.44%), F (16.78%), N (12.37%), O (18.84%)

Molar Mass: 339.66

Atom Count: 31

Heavy Atom Count: 22

Properties
Properties
Common Names N/A
Aromatic Ring Count 1
Asymmetric Atom Count 0
Exact Mass 339.023368
Formal Charge 0
FSP3 0.27
Hetero Ring Count 1
Hydrogen Bond Acceptor Count 6
Hydrogen Bond Donor Count 2
InChIKey XKVNQGCOWOVCOI-UHFFFAOYSA-N
Lipinski's Rule of Five 1
Molar Refractivity 67.37
Topological Polar Surface Area 114.87
Polarizability 25.39
Ring Count 1
Rotatable Bond Count 7

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Purity (%)
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Key Organics Ltd
Purity LeadTime CAS PacketSize UnitPrice
90% <2 Days 400076-71-3 $51.35-$524.40$51.35$63.37$86.31$524.40
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