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

C15H27F3IN3O2 — CID 109471486

IUPACcyclopentyl 4-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]butanoate;hydroiodide
SMILESCCN/C(=N\CCCC(=O)OC1CCCC1)NCCC(F)(F)F.I
InChIInChI=1S/C15H26F3N3O2.HI/c1-2-19-14(21-11-9-15(16,17)18)20-10-5-8-13(22)23-12-6-3-4-7-12;/h12H,2-11H2,1H3,(H2,19,20,21);1H
InChIKeyXDFQIRWDKABAAD-UHFFFAOYSA-N
MW465.30 g/mol
LogP3.38
Rot. Bonds8

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

cyclopentyl 4-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]butanoate;hydroiodide (PubChem CID 109471486) has the molecular formula C15H27F3IN3O2 and a molecular weight of 465.30 g/mol. Its IUPAC name is cyclopentyl 4-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]butanoate;hydroiodide.

Molecular Properties

Compound Namecyclopentyl 4-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]butanoate;hydroiodide
PubChem CID109471486
Molecular FormulaC15H27F3IN3O2
Molecular Weight465.30 g/mol
Exact Mass465.11
IUPAC Namecyclopentyl 4-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]butanoate;hydroiodide
SMILESCCN/C(=N\CCCC(=O)OC1CCCC1)NCCC(F)(F)F.I
InChIInChI=1S/C15H26F3N3O2.HI/c1-2-19-14(21-11-9-15(16,17)18)20-10-5-8-13(22)23-12-6-3-4-7-12;/h12H,2-11H2,1H3,(H2,19,20,21);1H
InChIKeyXDFQIRWDKABAAD-UHFFFAOYSA-N
XLogP3.38
TPSA62.72 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.30
LogP ≤ 53.38
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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Frequently Asked Questions

What is the IUPAC name of cyclopentyl 4-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]butanoate;hydroiodide?
The IUPAC name of cyclopentyl 4-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]butanoate;hydroiodide (CID 109471486) is cyclopentyl 4-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]butanoate;hydroiodide.
What is the SMILES notation for cyclopentyl 4-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]butanoate;hydroiodide?
The canonical SMILES for cyclopentyl 4-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]butanoate;hydroiodide is CCN/C(=N\CCCC(=O)OC1CCCC1)NCCC(F)(F)F.I.
What is the InChIKey of cyclopentyl 4-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]butanoate;hydroiodide?
The InChIKey is XDFQIRWDKABAAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26F3N3O2.HI/c1-2-19-14(21-11-9-15(16,17)18)20-10-5-8-13(22)23-12-6-3-4-7-12;/h12H,2-11H2,1H3,(H2,19,20,21);1H.
What are the key properties of cyclopentyl 4-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]butanoate;hydroiodide?
cyclopentyl 4-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]butanoate;hydroiodide has a molecular weight of 465.30 g/mol, XLogP of 3.38, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentyl 4-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]butanoate;hydroiodide is sourced from PubChem (CID 109471486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).