diethyl 2-[[4-(trifluoromethyl)phenyl]methylideneamino]propanedioate

C15H16F3NO4 — CID 25147329

IUPACdiethyl 2-[[4-(trifluoromethyl)phenyl]methylideneamino]propanedioate
SMILESCCOC(=O)C(/N=C/c1ccc(C(F)(F)F)cc1)C(=O)OCC
InChIInChI=1S/C15H16F3NO4/c1-3-22-13(20)12(14(21)23-4-2)19-9-10-5-7-11(8-6-10)15(16,17)18/h5-9,12H,3-4H2,1-2H3/b19-9+
InChIKeyPUEQCUJOUHNOMI-DJKKODMXSA-N
MW331.29 g/mol
LogP2.62
Rot. Bonds6

About diethyl 2-[[4-(trifluoromethyl)phenyl]methylideneamino]propanedioate

diethyl 2-[[4-(trifluoromethyl)phenyl]methylideneamino]propanedioate (PubChem CID 25147329) has the molecular formula C15H16F3NO4 and a molecular weight of 331.29 g/mol. Its IUPAC name is diethyl 2-[[4-(trifluoromethyl)phenyl]methylideneamino]propanedioate.

Molecular Properties

Compound Namediethyl 2-[[4-(trifluoromethyl)phenyl]methylideneamino]propanedioate
PubChem CID25147329
Molecular FormulaC15H16F3NO4
Molecular Weight331.29 g/mol
Exact Mass331.10
IUPAC Namediethyl 2-[[4-(trifluoromethyl)phenyl]methylideneamino]propanedioate
SMILESCCOC(=O)C(/N=C/c1ccc(C(F)(F)F)cc1)C(=O)OCC
InChIInChI=1S/C15H16F3NO4/c1-3-22-13(20)12(14(21)23-4-2)19-9-10-5-7-11(8-6-10)15(16,17)18/h5-9,12H,3-4H2,1-2H3/b19-9+
InChIKeyPUEQCUJOUHNOMI-DJKKODMXSA-N
XLogP2.62
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.29
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

methyl 2-{[(E)-phenylmethylidene]amino}propanoate
CID 583372
l-Alanine, N-(phenylmethylene)-, methyl ester
CID 1478228
N-[4-(Trifluoromethyl)benzylidene]glycine ethyl ester
CID 11010696
Methyl 2-[4-(trifluoromethyl)benzylideneamino]ethanoate
CID 12118003
Methyl 2-[[4-(trifluoromethyl)phenyl]methylideneamino]propanoate
CID 13240769
Diethyl 2-[(2-fluorophenyl)methylideneamino]propanedioate
CID 135078350
methylethyl (3E)-2-methyl-4-phenyl-3-azabut-3-enoate
CID 4209985
Ethyl 3-(benzylideneamino)-4,4,4-trifluoro-2-methylbutanoate
CID 85214610
Ethyl 2-(benzylideneamino)-3,3,3-trifluoropropanoate
CID 85839968
ethyl (3R)-3-(benzylideneamino)-4,4,4-trifluorobutanoate
CID 134857525
Ethyl 2-(benzylideneamino)-4,4,4-trifluoro-3-oxobutanoate
CID 134859195
ethyl (E)-2-(benzylideneamino)-5-phenyl-2-(trifluoromethyl)pent-4-enoate
CID 154721172

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[[4-(trifluoromethyl)phenyl]methylideneamino]propanedioate?
The IUPAC name of diethyl 2-[[4-(trifluoromethyl)phenyl]methylideneamino]propanedioate (CID 25147329) is diethyl 2-[[4-(trifluoromethyl)phenyl]methylideneamino]propanedioate.
What is the SMILES notation for diethyl 2-[[4-(trifluoromethyl)phenyl]methylideneamino]propanedioate?
The canonical SMILES for diethyl 2-[[4-(trifluoromethyl)phenyl]methylideneamino]propanedioate is CCOC(=O)C(/N=C/c1ccc(C(F)(F)F)cc1)C(=O)OCC.
What is the InChIKey of diethyl 2-[[4-(trifluoromethyl)phenyl]methylideneamino]propanedioate?
The InChIKey is PUEQCUJOUHNOMI-DJKKODMXSA-N. The full InChI is InChI=1S/C15H16F3NO4/c1-3-22-13(20)12(14(21)23-4-2)19-9-10-5-7-11(8-6-10)15(16,17)18/h5-9,12H,3-4H2,1-2H3/b19-9+.
What are the key properties of diethyl 2-[[4-(trifluoromethyl)phenyl]methylideneamino]propanedioate?
diethyl 2-[[4-(trifluoromethyl)phenyl]methylideneamino]propanedioate has a molecular weight of 331.29 g/mol, XLogP of 2.62, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[[4-(trifluoromethyl)phenyl]methylideneamino]propanedioate is sourced from PubChem (CID 25147329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).