tert-butyl 4-[2-[2-(dicyanomethylidene)hydrazinyl]-3-fluorophenyl]piperazine-1-carboxylate

C18H21FN6O2 — CID 169340190

IUPACtert-butyl 4-[2-[2-(dicyanomethylidene)hydrazinyl]-3-fluorophenyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cccc(F)c2NN=C(C#N)C#N)CC1
InChIInChI=1S/C18H21FN6O2/c1-18(2,3)27-17(26)25-9-7-24(8-10-25)15-6-4-5-14(19)16(15)23-22-13(11-20)12-21/h4-6,23H,7-10H2,1-3H3
InChIKeyUFGFBSNICROQJJ-UHFFFAOYSA-N
MW372.40 g/mol
LogP2.70
Rot. Bonds3

About tert-butyl 4-[2-[2-(dicyanomethylidene)hydrazinyl]-3-fluorophenyl]piperazine-1-carboxylate

tert-butyl 4-[2-[2-(dicyanomethylidene)hydrazinyl]-3-fluorophenyl]piperazine-1-carboxylate (PubChem CID 169340190) has the molecular formula C18H21FN6O2 and a molecular weight of 372.40 g/mol. Its IUPAC name is tert-butyl 4-[2-[2-(dicyanomethylidene)hydrazinyl]-3-fluorophenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[2-(dicyanomethylidene)hydrazinyl]-3-fluorophenyl]piperazine-1-carboxylate
PubChem CID169340190
Molecular FormulaC18H21FN6O2
Molecular Weight372.40 g/mol
Exact Mass372.17
IUPAC Nametert-butyl 4-[2-[2-(dicyanomethylidene)hydrazinyl]-3-fluorophenyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cccc(F)c2NN=C(C#N)C#N)CC1
InChIInChI=1S/C18H21FN6O2/c1-18(2,3)27-17(26)25-9-7-24(8-10-25)15-6-4-5-14(19)16(15)23-22-13(11-20)12-21/h4-6,23H,7-10H2,1-3H3
InChIKeyUFGFBSNICROQJJ-UHFFFAOYSA-N
XLogP2.70
TPSA104.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.40
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_imine_B(17)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[2-(dicyanomethylidene)hydrazinyl]-3-fluorophenyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[2-(dicyanomethylidene)hydrazinyl]-3-fluorophenyl]piperazine-1-carboxylate (CID 169340190) is tert-butyl 4-[2-[2-(dicyanomethylidene)hydrazinyl]-3-fluorophenyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[2-(dicyanomethylidene)hydrazinyl]-3-fluorophenyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[2-(dicyanomethylidene)hydrazinyl]-3-fluorophenyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2cccc(F)c2NN=C(C#N)C#N)CC1.
What is the InChIKey of tert-butyl 4-[2-[2-(dicyanomethylidene)hydrazinyl]-3-fluorophenyl]piperazine-1-carboxylate?
The InChIKey is UFGFBSNICROQJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN6O2/c1-18(2,3)27-17(26)25-9-7-24(8-10-25)15-6-4-5-14(19)16(15)23-22-13(11-20)12-21/h4-6,23H,7-10H2,1-3H3.
What are the key properties of tert-butyl 4-[2-[2-(dicyanomethylidene)hydrazinyl]-3-fluorophenyl]piperazine-1-carboxylate?
tert-butyl 4-[2-[2-(dicyanomethylidene)hydrazinyl]-3-fluorophenyl]piperazine-1-carboxylate has a molecular weight of 372.40 g/mol, XLogP of 2.70, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[2-(dicyanomethylidene)hydrazinyl]-3-fluorophenyl]piperazine-1-carboxylate is sourced from PubChem (CID 169340190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).