butyl 6-[8-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazine-3-carboxylate

C17H23F3N4O2 — CID 134790927

IUPACbutyl 6-[8-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazine-3-carboxylate
SMILESCCCCOC(=O)c1ccc(N2CC3CCC(C2)N3CC(F)(F)F)nn1
InChIInChI=1S/C17H23F3N4O2/c1-2-3-8-26-16(25)14-6-7-15(22-21-14)23-9-12-4-5-13(10-23)24(12)11-17(18,19)20/h6-7,12-13H,2-5,8-11H2,1H3
InChIKeyXOLSDYOZGXDIAC-UHFFFAOYSA-N
MW372.39 g/mol
LogP2.65
Rot. Bonds6

About butyl 6-[8-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazine-3-carboxylate

butyl 6-[8-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazine-3-carboxylate (PubChem CID 134790927) has the molecular formula C17H23F3N4O2 and a molecular weight of 372.39 g/mol. Its IUPAC name is butyl 6-[8-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazine-3-carboxylate.

Molecular Properties

Compound Namebutyl 6-[8-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazine-3-carboxylate
PubChem CID134790927
Molecular FormulaC17H23F3N4O2
Molecular Weight372.39 g/mol
Exact Mass372.18
IUPAC Namebutyl 6-[8-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazine-3-carboxylate
SMILESCCCCOC(=O)c1ccc(N2CC3CCC(C2)N3CC(F)(F)F)nn1
InChIInChI=1S/C17H23F3N4O2/c1-2-3-8-26-16(25)14-6-7-15(22-21-14)23-9-12-4-5-13(10-23)24(12)11-17(18,19)20/h6-7,12-13H,2-5,8-11H2,1H3
InChIKeyXOLSDYOZGXDIAC-UHFFFAOYSA-N
XLogP2.65
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.39
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl 6-[8-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazine-3-carboxylate?
The IUPAC name of butyl 6-[8-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazine-3-carboxylate (CID 134790927) is butyl 6-[8-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazine-3-carboxylate.
What is the SMILES notation for butyl 6-[8-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazine-3-carboxylate?
The canonical SMILES for butyl 6-[8-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazine-3-carboxylate is CCCCOC(=O)c1ccc(N2CC3CCC(C2)N3CC(F)(F)F)nn1.
What is the InChIKey of butyl 6-[8-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazine-3-carboxylate?
The InChIKey is XOLSDYOZGXDIAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F3N4O2/c1-2-3-8-26-16(25)14-6-7-15(22-21-14)23-9-12-4-5-13(10-23)24(12)11-17(18,19)20/h6-7,12-13H,2-5,8-11H2,1H3.
What are the key properties of butyl 6-[8-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazine-3-carboxylate?
butyl 6-[8-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazine-3-carboxylate has a molecular weight of 372.39 g/mol, XLogP of 2.65, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 6-[8-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazine-3-carboxylate is sourced from PubChem (CID 134790927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).