tert-butyl 4-[6-(trifluoromethyl)pyridazin-3-yl]piperazine-1-carboxylate

C14H19F3N4O2 — CID 53485513

IUPACtert-butyl 4-[6-(trifluoromethyl)pyridazin-3-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(C(F)(F)F)nn2)CC1
InChIInChI=1S/C14H19F3N4O2/c1-13(2,3)23-12(22)21-8-6-20(7-9-21)11-5-4-10(18-19-11)14(15,16)17/h4-5H,6-9H2,1-3H3
InChIKeyLBKKRQWWMSYLEV-UHFFFAOYSA-N
MW332.33 g/mol
LogP2.55
Rot. Bonds1

About tert-butyl 4-[6-(trifluoromethyl)pyridazin-3-yl]piperazine-1-carboxylate

tert-butyl 4-[6-(trifluoromethyl)pyridazin-3-yl]piperazine-1-carboxylate (PubChem CID 53485513) has the molecular formula C14H19F3N4O2 and a molecular weight of 332.33 g/mol. Its IUPAC name is tert-butyl 4-[6-(trifluoromethyl)pyridazin-3-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[6-(trifluoromethyl)pyridazin-3-yl]piperazine-1-carboxylate
PubChem CID53485513
Molecular FormulaC14H19F3N4O2
Molecular Weight332.33 g/mol
Exact Mass332.15
IUPAC Nametert-butyl 4-[6-(trifluoromethyl)pyridazin-3-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(C(F)(F)F)nn2)CC1
InChIInChI=1S/C14H19F3N4O2/c1-13(2,3)23-12(22)21-8-6-20(7-9-21)11-5-4-10(18-19-11)14(15,16)17/h4-5H,6-9H2,1-3H3
InChIKeyLBKKRQWWMSYLEV-UHFFFAOYSA-N
XLogP2.55
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.33
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6-(trifluoromethyl)pyridazin-3-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[6-(trifluoromethyl)pyridazin-3-yl]piperazine-1-carboxylate (CID 53485513) is tert-butyl 4-[6-(trifluoromethyl)pyridazin-3-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[6-(trifluoromethyl)pyridazin-3-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[6-(trifluoromethyl)pyridazin-3-yl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ccc(C(F)(F)F)nn2)CC1.
What is the InChIKey of tert-butyl 4-[6-(trifluoromethyl)pyridazin-3-yl]piperazine-1-carboxylate?
The InChIKey is LBKKRQWWMSYLEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F3N4O2/c1-13(2,3)23-12(22)21-8-6-20(7-9-21)11-5-4-10(18-19-11)14(15,16)17/h4-5H,6-9H2,1-3H3.
What are the key properties of tert-butyl 4-[6-(trifluoromethyl)pyridazin-3-yl]piperazine-1-carboxylate?
tert-butyl 4-[6-(trifluoromethyl)pyridazin-3-yl]piperazine-1-carboxylate has a molecular weight of 332.33 g/mol, XLogP of 2.55, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[6-(trifluoromethyl)pyridazin-3-yl]piperazine-1-carboxylate is sourced from PubChem (CID 53485513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).