tert-butyl 3-[[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide

C17H32F3IN4O2 — CID 109472250

About tert-butyl 3-[[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide

tert-butyl 3-[[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide (PubChem CID 109472250) has the molecular formula C17H32F3IN4O2 and a molecular weight of 508.37 g/mol. Its IUPAC name is tert-butyl 3-[[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide.

Molecular Properties

• Compound Name: tert-butyl 3-[[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide
• PubChem CID: 109472250
• Molecular Formula: C17H32F3IN4O2
• Molecular Weight: 508.37 g/mol
• Exact Mass: 508.15
• IUPAC Name: tert-butyl 3-[[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide
• SMILES: CCN/C(=N\CC1CCCN(C(=O)OC(C)(C)C)C1)NCCC(F)(F)F.I
• InChI: InChI=1S/C17H31F3N4O2.HI/c1-5-21-14(22-9-8-17(18,19)20)23-11-13-7-6-10-24(12-13)15(25)26-16(2,3)4;/h13H,5-12H2,1-4H3,(H2,21,22,23);1H
• InChIKey: PEBBKVNHSGBIEN-UHFFFAOYSA-N
• XLogP: 3.76
• TPSA: 65.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.37
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide?

The IUPAC name of tert-butyl 3-[[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide (CID 109472250) is tert-butyl 3-[[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide.

What is the SMILES notation for tert-butyl 3-[[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide?

The canonical SMILES for tert-butyl 3-[[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide is CCN/C(=N\CC1CCCN(C(=O)OC(C)(C)C)C1)NCCC(F)(F)F.I.

What is the InChIKey of tert-butyl 3-[[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide?

The InChIKey is PEBBKVNHSGBIEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31F3N4O2.HI/c1-5-21-14(22-9-8-17(18,19)20)23-11-13-7-6-10-24(12-13)15(25)26-16(2,3)4;/h13H,5-12H2,1-4H3,(H2,21,22,23);1H.

What are the key properties of tert-butyl 3-[[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide?

tert-butyl 3-[[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide has a molecular weight of 508.37 g/mol, XLogP of 3.76, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide is sourced from PubChem (CID 109472250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).