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ethyl 3-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl](methyl)amino}-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylate

ethyl 3-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl](methyl)amino}-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylate

CAS: 318237-93-3

Formula: C15H13ClF3N3O4

SMILES: CCOC(=O)C1C2C1C(=O)N(N(C)C1=C(Cl)C=C(C=N1)C(F)(F)F)C2=O

IUPAC: ethyl 3-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl](methyl)amino}-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylate

InChI: InChI=1/C15H13ClF3N3O4/c1-3-26-14(25)10-8-9(10)13(24)22(12(8)23)21(2)11-7(16)4-6(5-20-11)15(17,18)19/h4-5,8-10H,3H2,1-2H3

Composition: C (45.99%), H (3.35%), Cl (9.05%), F (14.55%), N (10.73%), O (16.34%)

Molar Mass: 391.73

Atom Count: 39

Heavy Atom Count: 26

Properties
Properties
Common Names N/A
Aromatic Ring Count 1
Asymmetric Atom Count 2
Exact Mass 391.0546681
Formal Charge 0
FSP3 0.47
Hetero Ring Count 2
Hydrogen Bond Acceptor Count 5
Hydrogen Bond Donor Count 0
InChIKey BHOPNBDZEIPCFF-UHFFFAOYNA-N
Lipinski's Rule of Five 1
Molar Refractivity 93.21
Topological Polar Surface Area 79.81
Polarizability 31.21
Ring Count 3
Rotatable Bond Count 6

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Key Organics Ltd
Purity LeadTime CAS PacketSize UnitPrice
90% <2 Days 318237-93-3 $51.35-$524.40$51.35$63.37$86.31$524.40
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