diethyl 2-[[2-[2-nitro-4-(trifluoromethyl)anilino]ethylamino]methylidene]propanedioate

C17H20F3N3O6 — CID 2797366

IUPACdiethyl 2-[[2-[2-nitro-4-(trifluoromethyl)anilino]ethylamino]methylidene]propanedioate
SMILESCCOC(=O)C(=CNCCNc1ccc(C(F)(F)F)cc1[N+](=O)[O-])C(=O)OCC
InChIInChI=1S/C17H20F3N3O6/c1-3-28-15(24)12(16(25)29-4-2)10-21-7-8-22-13-6-5-11(17(18,19)20)9-14(13)23(26)27/h5-6,9-10,21-22H,3-4,7-8H2,1-2H3
InChIKeyLSAFGRDXROUAKJ-UHFFFAOYSA-N
MW419.36 g/mol
LogP2.63
Rot. Bonds10

About diethyl 2-[[2-[2-nitro-4-(trifluoromethyl)anilino]ethylamino]methylidene]propanedioate

diethyl 2-[[2-[2-nitro-4-(trifluoromethyl)anilino]ethylamino]methylidene]propanedioate (PubChem CID 2797366) has the molecular formula C17H20F3N3O6 and a molecular weight of 419.36 g/mol. Its IUPAC name is diethyl 2-[[2-[2-nitro-4-(trifluoromethyl)anilino]ethylamino]methylidene]propanedioate.

Molecular Properties

Compound Namediethyl 2-[[2-[2-nitro-4-(trifluoromethyl)anilino]ethylamino]methylidene]propanedioate
PubChem CID2797366
Molecular FormulaC17H20F3N3O6
Molecular Weight419.36 g/mol
Exact Mass419.13
IUPAC Namediethyl 2-[[2-[2-nitro-4-(trifluoromethyl)anilino]ethylamino]methylidene]propanedioate
SMILESCCOC(=O)C(=CNCCNc1ccc(C(F)(F)F)cc1[N+](=O)[O-])C(=O)OCC
InChIInChI=1S/C17H20F3N3O6/c1-3-28-15(24)12(16(25)29-4-2)10-21-7-8-22-13-6-5-11(17(18,19)20)9-14(13)23(26)27/h5-6,9-10,21-22H,3-4,7-8H2,1-2H3
InChIKeyLSAFGRDXROUAKJ-UHFFFAOYSA-N
XLogP2.63
TPSA119.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.36
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-[[2-[2-nitro-4-(trifluoromethyl)anilino]ethylamino]methylidene]propanedioate?
The IUPAC name of diethyl 2-[[2-[2-nitro-4-(trifluoromethyl)anilino]ethylamino]methylidene]propanedioate (CID 2797366) is diethyl 2-[[2-[2-nitro-4-(trifluoromethyl)anilino]ethylamino]methylidene]propanedioate.
What is the SMILES notation for diethyl 2-[[2-[2-nitro-4-(trifluoromethyl)anilino]ethylamino]methylidene]propanedioate?
The canonical SMILES for diethyl 2-[[2-[2-nitro-4-(trifluoromethyl)anilino]ethylamino]methylidene]propanedioate is CCOC(=O)C(=CNCCNc1ccc(C(F)(F)F)cc1[N+](=O)[O-])C(=O)OCC.
What is the InChIKey of diethyl 2-[[2-[2-nitro-4-(trifluoromethyl)anilino]ethylamino]methylidene]propanedioate?
The InChIKey is LSAFGRDXROUAKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F3N3O6/c1-3-28-15(24)12(16(25)29-4-2)10-21-7-8-22-13-6-5-11(17(18,19)20)9-14(13)23(26)27/h5-6,9-10,21-22H,3-4,7-8H2,1-2H3.
What are the key properties of diethyl 2-[[2-[2-nitro-4-(trifluoromethyl)anilino]ethylamino]methylidene]propanedioate?
diethyl 2-[[2-[2-nitro-4-(trifluoromethyl)anilino]ethylamino]methylidene]propanedioate has a molecular weight of 419.36 g/mol, XLogP of 2.63, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[[2-[2-nitro-4-(trifluoromethyl)anilino]ethylamino]methylidene]propanedioate is sourced from PubChem (CID 2797366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).