ethyl 4-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]butanoate

C12H22F3N3O2 — CID 109471235

IUPACethyl 4-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]butanoate
SMILESCCN/C(=N\CCCC(=O)OCC)NCCC(F)(F)F
InChIInChI=1S/C12H22F3N3O2/c1-3-16-11(18-9-7-12(13,14)15)17-8-5-6-10(19)20-4-2/h3-9H2,1-2H3,(H2,16,17,18)
InChIKeyYHEPETPXOFIFQG-UHFFFAOYSA-N
MW297.32 g/mol
LogP1.84
Rot. Bonds8

About ethyl 4-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]butanoate

ethyl 4-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]butanoate (PubChem CID 109471235) has the molecular formula C12H22F3N3O2 and a molecular weight of 297.32 g/mol. Its IUPAC name is ethyl 4-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]butanoate.

Molecular Properties

Compound Nameethyl 4-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]butanoate
PubChem CID109471235
Molecular FormulaC12H22F3N3O2
Molecular Weight297.32 g/mol
Exact Mass297.17
IUPAC Nameethyl 4-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]butanoate
SMILESCCN/C(=N\CCCC(=O)OCC)NCCC(F)(F)F
InChIInChI=1S/C12H22F3N3O2/c1-3-16-11(18-9-7-12(13,14)15)17-8-5-6-10(19)20-4-2/h3-9H2,1-2H3,(H2,16,17,18)
InChIKeyYHEPETPXOFIFQG-UHFFFAOYSA-N
XLogP1.84
TPSA62.72 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.32
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]butanoate
CID 109377129
Ethyl 4-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]butanoate;hydroiodide
CID 109471234
propan-2-yl 3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]propanoate
CID 109471253
Cyclopentyl 4-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]butanoate;hydroiodide
CID 109471486
Cyclopentyl 4-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]butanoate
CID 109471487
methyl 3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]propanoate
CID 109471785
ethyl 4-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]butanoate;hydroiodide
CID 109472380
ethyl 4-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]butanoate
CID 109472381
methyl 3-[[N-ethyl-N'-(3,3,3-trifluoropropyl)carbamimidoyl]amino]propanoate
CID 109472383
cyclopentyl 4-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]butanoate;hydroiodide
CID 109473214
cyclopentyl 4-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]butanoate
CID 109473215
4-(N''-Methylcarbamimidamido)butyl acetate
CID 57294622

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]butanoate?
The IUPAC name of ethyl 4-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]butanoate (CID 109471235) is ethyl 4-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]butanoate.
What is the SMILES notation for ethyl 4-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]butanoate?
The canonical SMILES for ethyl 4-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]butanoate is CCN/C(=N\CCCC(=O)OCC)NCCC(F)(F)F.
What is the InChIKey of ethyl 4-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]butanoate?
The InChIKey is YHEPETPXOFIFQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22F3N3O2/c1-3-16-11(18-9-7-12(13,14)15)17-8-5-6-10(19)20-4-2/h3-9H2,1-2H3,(H2,16,17,18).
What are the key properties of ethyl 4-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]butanoate?
ethyl 4-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]butanoate has a molecular weight of 297.32 g/mol, XLogP of 1.84, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]butanoate is sourced from PubChem (CID 109471235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).