tert-butyl 4-(6-aminopyridazin-3-yl)-3-(trifluoromethyl)piperazine-1-carboxylate

C14H20F3N5O2 — CID 140876609

IUPACtert-butyl 4-(6-aminopyridazin-3-yl)-3-(trifluoromethyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(N)nn2)C(C(F)(F)F)C1
InChIInChI=1S/C14H20F3N5O2/c1-13(2,3)24-12(23)21-6-7-22(9(8-21)14(15,16)17)11-5-4-10(18)19-20-11/h4-5,9H,6-8H2,1-3H3,(H2,18,19)
InChIKeyFTGQTTIBWVLCFE-UHFFFAOYSA-N
MW347.34 g/mol
LogP2.05
Rot. Bonds1

About tert-butyl 4-(6-aminopyridazin-3-yl)-3-(trifluoromethyl)piperazine-1-carboxylate

tert-butyl 4-(6-aminopyridazin-3-yl)-3-(trifluoromethyl)piperazine-1-carboxylate (PubChem CID 140876609) has the molecular formula C14H20F3N5O2 and a molecular weight of 347.34 g/mol. Its IUPAC name is tert-butyl 4-(6-aminopyridazin-3-yl)-3-(trifluoromethyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(6-aminopyridazin-3-yl)-3-(trifluoromethyl)piperazine-1-carboxylate
PubChem CID140876609
Molecular FormulaC14H20F3N5O2
Molecular Weight347.34 g/mol
Exact Mass347.16
IUPAC Nametert-butyl 4-(6-aminopyridazin-3-yl)-3-(trifluoromethyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(N)nn2)C(C(F)(F)F)C1
InChIInChI=1S/C14H20F3N5O2/c1-13(2,3)24-12(23)21-6-7-22(9(8-21)14(15,16)17)11-5-4-10(18)19-20-11/h4-5,9H,6-8H2,1-3H3,(H2,18,19)
InChIKeyFTGQTTIBWVLCFE-UHFFFAOYSA-N
XLogP2.05
TPSA84.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.34
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(6-aminopyridazin-3-yl)-3-(trifluoromethyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(6-aminopyridazin-3-yl)-3-(trifluoromethyl)piperazine-1-carboxylate (CID 140876609) is tert-butyl 4-(6-aminopyridazin-3-yl)-3-(trifluoromethyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(6-aminopyridazin-3-yl)-3-(trifluoromethyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(6-aminopyridazin-3-yl)-3-(trifluoromethyl)piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ccc(N)nn2)C(C(F)(F)F)C1.
What is the InChIKey of tert-butyl 4-(6-aminopyridazin-3-yl)-3-(trifluoromethyl)piperazine-1-carboxylate?
The InChIKey is FTGQTTIBWVLCFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F3N5O2/c1-13(2,3)24-12(23)21-6-7-22(9(8-21)14(15,16)17)11-5-4-10(18)19-20-11/h4-5,9H,6-8H2,1-3H3,(H2,18,19).
What are the key properties of tert-butyl 4-(6-aminopyridazin-3-yl)-3-(trifluoromethyl)piperazine-1-carboxylate?
tert-butyl 4-(6-aminopyridazin-3-yl)-3-(trifluoromethyl)piperazine-1-carboxylate has a molecular weight of 347.34 g/mol, XLogP of 2.05, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(6-aminopyridazin-3-yl)-3-(trifluoromethyl)piperazine-1-carboxylate is sourced from PubChem (CID 140876609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).