tert-butyl 4-[5-(trifluoromethyl)pyridazin-3-yl]piperazine-1-carboxylate;3-chloro-5-(trifluoromethyl)pyridazine

C19H21ClF6N6O2 — CID 159943252

IUPACtert-butyl 4-[5-(trifluoromethyl)pyridazin-3-yl]piperazine-1-carboxylate;3-chloro-5-(trifluoromethyl)pyridazine
SMILESCC(C)(C)OC(=O)N1CCN(c2cc(C(F)(F)F)cnn2)CC1.FC(F)(F)c1cnnc(Cl)c1
InChIInChI=1S/C14H19F3N4O2.C5H2ClF3N2/c1-13(2,3)23-12(22)21-6-4-20(5-7-21)11-8-10(9-18-19-11)14(15,16)17;6-4-1-3(2-10-11-4)5(7,8)9/h8-9H,4-7H2,1-3H3;1-2H
InChIKeyOBDVTDOCGIJIEN-UHFFFAOYSA-N
MW514.86 g/mol
LogP4.70
Rot. Bonds1

About tert-butyl 4-[5-(trifluoromethyl)pyridazin-3-yl]piperazine-1-carboxylate;3-chloro-5-(trifluoromethyl)pyridazine

tert-butyl 4-[5-(trifluoromethyl)pyridazin-3-yl]piperazine-1-carboxylate;3-chloro-5-(trifluoromethyl)pyridazine (PubChem CID 159943252) has the molecular formula C19H21ClF6N6O2 and a molecular weight of 514.86 g/mol. Its IUPAC name is tert-butyl 4-[5-(trifluoromethyl)pyridazin-3-yl]piperazine-1-carboxylate;3-chloro-5-(trifluoromethyl)pyridazine.

Molecular Properties

Compound Nametert-butyl 4-[5-(trifluoromethyl)pyridazin-3-yl]piperazine-1-carboxylate;3-chloro-5-(trifluoromethyl)pyridazine
PubChem CID159943252
Molecular FormulaC19H21ClF6N6O2
Molecular Weight514.86 g/mol
Exact Mass514.13
IUPAC Nametert-butyl 4-[5-(trifluoromethyl)pyridazin-3-yl]piperazine-1-carboxylate;3-chloro-5-(trifluoromethyl)pyridazine
SMILESCC(C)(C)OC(=O)N1CCN(c2cc(C(F)(F)F)cnn2)CC1.FC(F)(F)c1cnnc(Cl)c1
InChIInChI=1S/C14H19F3N4O2.C5H2ClF3N2/c1-13(2,3)23-12(22)21-6-4-20(5-7-21)11-8-10(9-18-19-11)14(15,16)17;6-4-1-3(2-10-11-4)5(7,8)9/h8-9H,4-7H2,1-3H3;1-2H
InChIKeyOBDVTDOCGIJIEN-UHFFFAOYSA-N
XLogP4.70
TPSA84.34 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.86
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl 4-(6-chloropyrazin-2-yl)piperazine-1-carboxylate;2,6-dichloropyrazine
CID 87578550
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CID 167081155
tert-butyl 4-[2-amino-5-(trifluoromethyl)phenyl]piperazine-1-carboxylate
CID 154031682
3-(4-tert-butylpiperazin-1-yl)-5-(trifluoromethyl)pyridazine
CID 133059610
tert-butyl 4-(5,6-dimethylpyridazin-3-yl)piperazine-1-carboxylate;ethane
CID 143735501
tert-butyl 4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazine-1-carboxylate
CID 70812514
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CID 166460288
tert-butyl 4-[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-chloropyrimidin-4-yl]piperazine-1-carboxylate
CID 177318011
tert-butyl 4-[6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]piperazine-1-carboxylate
CID 66747847
tert-butyl 4-(6-iodopyridazin-3-yl)piperazine-1-carboxylate;3-chloro-6-iodopyridazine
CID 161346110
tert-butyl 4-[4-chloro-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate
CID 113080122
tert-butyl 4-[2-bromo-4-(trifluoromethyl)phenyl]piperazine-1-carboxylate
CID 59564696

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-(trifluoromethyl)pyridazin-3-yl]piperazine-1-carboxylate;3-chloro-5-(trifluoromethyl)pyridazine?
The IUPAC name of tert-butyl 4-[5-(trifluoromethyl)pyridazin-3-yl]piperazine-1-carboxylate;3-chloro-5-(trifluoromethyl)pyridazine (CID 159943252) is tert-butyl 4-[5-(trifluoromethyl)pyridazin-3-yl]piperazine-1-carboxylate;3-chloro-5-(trifluoromethyl)pyridazine.
What is the SMILES notation for tert-butyl 4-[5-(trifluoromethyl)pyridazin-3-yl]piperazine-1-carboxylate;3-chloro-5-(trifluoromethyl)pyridazine?
The canonical SMILES for tert-butyl 4-[5-(trifluoromethyl)pyridazin-3-yl]piperazine-1-carboxylate;3-chloro-5-(trifluoromethyl)pyridazine is CC(C)(C)OC(=O)N1CCN(c2cc(C(F)(F)F)cnn2)CC1.FC(F)(F)c1cnnc(Cl)c1.
What is the InChIKey of tert-butyl 4-[5-(trifluoromethyl)pyridazin-3-yl]piperazine-1-carboxylate;3-chloro-5-(trifluoromethyl)pyridazine?
The InChIKey is OBDVTDOCGIJIEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F3N4O2.C5H2ClF3N2/c1-13(2,3)23-12(22)21-6-4-20(5-7-21)11-8-10(9-18-19-11)14(15,16)17;6-4-1-3(2-10-11-4)5(7,8)9/h8-9H,4-7H2,1-3H3;1-2H.
What are the key properties of tert-butyl 4-[5-(trifluoromethyl)pyridazin-3-yl]piperazine-1-carboxylate;3-chloro-5-(trifluoromethyl)pyridazine?
tert-butyl 4-[5-(trifluoromethyl)pyridazin-3-yl]piperazine-1-carboxylate;3-chloro-5-(trifluoromethyl)pyridazine has a molecular weight of 514.86 g/mol, XLogP of 4.70, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-(trifluoromethyl)pyridazin-3-yl]piperazine-1-carboxylate;3-chloro-5-(trifluoromethyl)pyridazine is sourced from PubChem (CID 159943252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).