6-[4-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine

C17H10F10N6 — CID 623376

IUPAC6-[4-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
SMILESFc1c(F)c(C(F)(F)F)c(F)c(F)c1N1CCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1
InChIInChI=1S/C17H10F10N6/c18-10-9(16(22,23)24)11(19)13(21)14(12(10)20)32-5-3-31(4-6-32)8-2-1-7-28-29-15(17(25,26)27)33(7)30-8/h1-2H,3-6H2
InChIKeyFQUIFMDFGKPAFI-UHFFFAOYSA-N
MW488.29 g/mol
LogP4.04
Rot. Bonds2

About 6-[4-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine

6-[4-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine (PubChem CID 623376) has the molecular formula C17H10F10N6 and a molecular weight of 488.29 g/mol. Its IUPAC name is 6-[4-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine.

Molecular Properties

Compound Name6-[4-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
PubChem CID623376
Molecular FormulaC17H10F10N6
Molecular Weight488.29 g/mol
Exact Mass488.08
IUPAC Name6-[4-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
SMILESFc1c(F)c(C(F)(F)F)c(F)c(F)c1N1CCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1
InChIInChI=1S/C17H10F10N6/c18-10-9(16(22,23)24)11(19)13(21)14(12(10)20)32-5-3-31(4-6-32)8-2-1-7-28-29-15(17(25,26)27)33(7)30-8/h1-2H,3-6H2
InChIKeyFQUIFMDFGKPAFI-UHFFFAOYSA-N
XLogP4.04
TPSA49.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.29
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine?
The IUPAC name of 6-[4-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine (CID 623376) is 6-[4-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine.
What is the SMILES notation for 6-[4-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine?
The canonical SMILES for 6-[4-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine is Fc1c(F)c(C(F)(F)F)c(F)c(F)c1N1CCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1.
What is the InChIKey of 6-[4-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine?
The InChIKey is FQUIFMDFGKPAFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10F10N6/c18-10-9(16(22,23)24)11(19)13(21)14(12(10)20)32-5-3-31(4-6-32)8-2-1-7-28-29-15(17(25,26)27)33(7)30-8/h1-2H,3-6H2.
What are the key properties of 6-[4-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine?
6-[4-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine has a molecular weight of 488.29 g/mol, XLogP of 4.04, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine is sourced from PubChem (CID 623376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).