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3-[(4-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxy}phenyl)amino]-2-cyanobut-2-enamide

3-[(4-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxy}phenyl)amino]-2-cyanobut-2-enamide

CAS: 303153-06-2

Formula: C17H12ClF3N4O2

SMILES: CC(NC1=CC=C(OC2=C(Cl)C=C(C=N2)C(F)(F)F)C=C1)=C(C#N)C(N)=O

IUPAC: 3-[(4-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxy}phenyl)amino]-2-cyanobut-2-enamide

InChI: InChI=1S/C17H12ClF3N4O2/c1-9(13(7-22)15(23)26)25-11-2-4-12(5-3-11)27-16-14(18)6-10(8-24-16)17(19,20)21/h2-6,8,25H,1H3,(H2,23,26)

Composition: C (51.46%), H (3.05%), Cl (8.94%), F (14.37%), N (14.12%), O (8.06%)

Molar Mass: 396.75

Atom Count: 39

Heavy Atom Count: 27

Properties
Properties
Common Names N/A
Aromatic Ring Count 2
Asymmetric Atom Count 0
Exact Mass 396.0600878
Formal Charge 0
FSP3 0.12
Hetero Ring Count 1
Hydrogen Bond Acceptor Count 4
Hydrogen Bond Donor Count 2
InChIKey UHBWIXXIWVNCOB-UHFFFAOYSA-N
Lipinski's Rule of Five 1
Molar Refractivity 95.13
Topological Polar Surface Area 101.03
Polarizability 34.09
Ring Count 2
Rotatable Bond Count 6

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Purity LeadTime CAS PacketSize UnitPrice
90% <2 Days 303153-06-2 $51.35-$524.40$51.35$63.37$86.31$524.40
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