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

C12H23F3IN3O2 — CID 109471234

IUPACethyl 4-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]butanoate;hydroiodide
SMILESCCN/C(=N\CCCC(=O)OCC)NCCC(F)(F)F.I
InChIInChI=1S/C12H22F3N3O2.HI/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);1H
InChIKeyWALBQUUIEKTIJW-UHFFFAOYSA-N
MW425.23 g/mol
LogP2.46
Rot. Bonds8

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

ethyl 4-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]butanoate;hydroiodide (PubChem CID 109471234) has the molecular formula C12H23F3IN3O2 and a molecular weight of 425.23 g/mol. Its IUPAC name is ethyl 4-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]butanoate;hydroiodide.

Molecular Properties

Compound Nameethyl 4-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]butanoate;hydroiodide
PubChem CID109471234
Molecular FormulaC12H23F3IN3O2
Molecular Weight425.23 g/mol
Exact Mass425.08
IUPAC Nameethyl 4-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]butanoate;hydroiodide
SMILESCCN/C(=N\CCCC(=O)OCC)NCCC(F)(F)F.I
InChIInChI=1S/C12H22F3N3O2.HI/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);1H
InChIKeyWALBQUUIEKTIJW-UHFFFAOYSA-N
XLogP2.46
TPSA62.72 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.23
LogP ≤ 52.46
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'}, {'alert_name': 'iodine', '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;hydroiodide
CID 109377128
Ethyl 4-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]butanoate
CID 109471235
propan-2-yl 3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]propanoate;hydroiodide
CID 109471252
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;hydroiodide
CID 109471784
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;hydroiodide
CID 109472382
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
1-(4-Ethoxybutyl)-3-ethyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
CID 111944344

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]butanoate;hydroiodide?
The IUPAC name of ethyl 4-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]butanoate;hydroiodide (CID 109471234) is ethyl 4-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]butanoate;hydroiodide.
What is the SMILES notation for ethyl 4-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]butanoate;hydroiodide?
The canonical SMILES for ethyl 4-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]butanoate;hydroiodide is CCN/C(=N\CCCC(=O)OCC)NCCC(F)(F)F.I.
What is the InChIKey of ethyl 4-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]butanoate;hydroiodide?
The InChIKey is WALBQUUIEKTIJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22F3N3O2.HI/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);1H.
What are the key properties of ethyl 4-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]butanoate;hydroiodide?
ethyl 4-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]butanoate;hydroiodide has a molecular weight of 425.23 g/mol, XLogP of 2.46, 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;hydroiodide is sourced from PubChem (CID 109471234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).