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

C15H26F3N3O2 — CID 109471487

IUPACcyclopentyl 4-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]butanoate
SMILESCCN/C(=N\CCCC(=O)OC1CCCC1)NCCC(F)(F)F
InChIInChI=1S/C15H26F3N3O2/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)
InChIKeyLFGUCOUVDLMPGS-UHFFFAOYSA-N
MW337.39 g/mol
LogP2.76
Rot. Bonds8

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

cyclopentyl 4-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]butanoate (PubChem CID 109471487) has the molecular formula C15H26F3N3O2 and a molecular weight of 337.39 g/mol. Its IUPAC name is cyclopentyl 4-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]butanoate.

Molecular Properties

Compound Namecyclopentyl 4-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]butanoate
PubChem CID109471487
Molecular FormulaC15H26F3N3O2
Molecular Weight337.39 g/mol
Exact Mass337.20
IUPAC Namecyclopentyl 4-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]butanoate
SMILESCCN/C(=N\CCCC(=O)OC1CCCC1)NCCC(F)(F)F
InChIInChI=1S/C15H26F3N3O2/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)
InChIKeyLFGUCOUVDLMPGS-UHFFFAOYSA-N
XLogP2.76
TPSA62.72 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.39
LogP ≤ 52.76
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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Frequently Asked Questions

What is the IUPAC name of cyclopentyl 4-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]butanoate?
The IUPAC name of cyclopentyl 4-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]butanoate (CID 109471487) is cyclopentyl 4-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]butanoate.
What is the SMILES notation for cyclopentyl 4-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]butanoate?
The canonical SMILES for cyclopentyl 4-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]butanoate is CCN/C(=N\CCCC(=O)OC1CCCC1)NCCC(F)(F)F.
What is the InChIKey of cyclopentyl 4-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]butanoate?
The InChIKey is LFGUCOUVDLMPGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26F3N3O2/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).
What are the key properties of cyclopentyl 4-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]butanoate?
cyclopentyl 4-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]butanoate has a molecular weight of 337.39 g/mol, XLogP of 2.76, 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 is sourced from PubChem (CID 109471487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).