tert-butyl 4-[N'-(3,3,3-trifluoropropyl)carbamimidoyl]piperazine-1-carboxylate;hydroiodide

C13H24F3IN4O2 — CID 111800795

IUPACtert-butyl 4-[N'-(3,3,3-trifluoropropyl)carbamimidoyl]piperazine-1-carboxylate;hydroiodide
SMILESCC(C)(C)OC(=O)N1CCN(/C(N)=N/CCC(F)(F)F)CC1.I
InChIInChI=1S/C13H23F3N4O2.HI/c1-12(2,3)22-11(21)20-8-6-19(7-9-20)10(17)18-5-4-13(14,15)16;/h4-9H2,1-3H3,(H2,17,18);1H
InChIKeyTZWHPMPELRWOOQ-UHFFFAOYSA-N
MW452.26 g/mol
LogP2.42
Rot. Bonds2

About tert-butyl 4-[N'-(3,3,3-trifluoropropyl)carbamimidoyl]piperazine-1-carboxylate;hydroiodide

tert-butyl 4-[N'-(3,3,3-trifluoropropyl)carbamimidoyl]piperazine-1-carboxylate;hydroiodide (PubChem CID 111800795) has the molecular formula C13H24F3IN4O2 and a molecular weight of 452.26 g/mol. Its IUPAC name is tert-butyl 4-[N'-(3,3,3-trifluoropropyl)carbamimidoyl]piperazine-1-carboxylate;hydroiodide.

Molecular Properties

Compound Nametert-butyl 4-[N'-(3,3,3-trifluoropropyl)carbamimidoyl]piperazine-1-carboxylate;hydroiodide
PubChem CID111800795
Molecular FormulaC13H24F3IN4O2
Molecular Weight452.26 g/mol
Exact Mass452.09
IUPAC Nametert-butyl 4-[N'-(3,3,3-trifluoropropyl)carbamimidoyl]piperazine-1-carboxylate;hydroiodide
SMILESCC(C)(C)OC(=O)N1CCN(/C(N)=N/CCC(F)(F)F)CC1.I
InChIInChI=1S/C13H23F3N4O2.HI/c1-12(2,3)22-11(21)20-8-6-19(7-9-20)10(17)18-5-4-13(14,15)16;/h4-9H2,1-3H3,(H2,17,18);1H
InChIKeyTZWHPMPELRWOOQ-UHFFFAOYSA-N
XLogP2.42
TPSA71.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.26
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[N'-(3,3,3-trifluoropropyl)carbamimidoyl]piperazine-1-carboxylate;hydroiodide?
The IUPAC name of tert-butyl 4-[N'-(3,3,3-trifluoropropyl)carbamimidoyl]piperazine-1-carboxylate;hydroiodide (CID 111800795) is tert-butyl 4-[N'-(3,3,3-trifluoropropyl)carbamimidoyl]piperazine-1-carboxylate;hydroiodide.
What is the SMILES notation for tert-butyl 4-[N'-(3,3,3-trifluoropropyl)carbamimidoyl]piperazine-1-carboxylate;hydroiodide?
The canonical SMILES for tert-butyl 4-[N'-(3,3,3-trifluoropropyl)carbamimidoyl]piperazine-1-carboxylate;hydroiodide is CC(C)(C)OC(=O)N1CCN(/C(N)=N/CCC(F)(F)F)CC1.I.
What is the InChIKey of tert-butyl 4-[N'-(3,3,3-trifluoropropyl)carbamimidoyl]piperazine-1-carboxylate;hydroiodide?
The InChIKey is TZWHPMPELRWOOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23F3N4O2.HI/c1-12(2,3)22-11(21)20-8-6-19(7-9-20)10(17)18-5-4-13(14,15)16;/h4-9H2,1-3H3,(H2,17,18);1H.
What are the key properties of tert-butyl 4-[N'-(3,3,3-trifluoropropyl)carbamimidoyl]piperazine-1-carboxylate;hydroiodide?
tert-butyl 4-[N'-(3,3,3-trifluoropropyl)carbamimidoyl]piperazine-1-carboxylate;hydroiodide has a molecular weight of 452.26 g/mol, XLogP of 2.42, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[N'-(3,3,3-trifluoropropyl)carbamimidoyl]piperazine-1-carboxylate;hydroiodide is sourced from PubChem (CID 111800795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).