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

C15H19F3N4O2 — CID 134788487

IUPACethyl 6-[8-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazine-3-carboxylate
SMILESCCOC(=O)c1ccc(N2CC3CCC(C2)N3CC(F)(F)F)nn1
InChIInChI=1S/C15H19F3N4O2/c1-2-24-14(23)12-5-6-13(20-19-12)21-7-10-3-4-11(8-21)22(10)9-15(16,17)18/h5-6,10-11H,2-4,7-9H2,1H3
InChIKeyUJCZQLKDHINIEK-UHFFFAOYSA-N
MW344.34 g/mol
LogP1.87
Rot. Bonds4

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

ethyl 6-[8-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazine-3-carboxylate (PubChem CID 134788487) has the molecular formula C15H19F3N4O2 and a molecular weight of 344.34 g/mol. Its IUPAC name is ethyl 6-[8-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-[8-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazine-3-carboxylate
PubChem CID134788487
Molecular FormulaC15H19F3N4O2
Molecular Weight344.34 g/mol
Exact Mass344.15
IUPAC Nameethyl 6-[8-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazine-3-carboxylate
SMILESCCOC(=O)c1ccc(N2CC3CCC(C2)N3CC(F)(F)F)nn1
InChIInChI=1S/C15H19F3N4O2/c1-2-24-14(23)12-5-6-13(20-19-12)21-7-10-3-4-11(8-21)22(10)9-15(16,17)18/h5-6,10-11H,2-4,7-9H2,1H3
InChIKeyUJCZQLKDHINIEK-UHFFFAOYSA-N
XLogP1.87
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.34
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 6-[8-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-[8-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazine-3-carboxylate?
The IUPAC name of ethyl 6-[8-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazine-3-carboxylate (CID 134788487) is ethyl 6-[8-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazine-3-carboxylate.
What is the SMILES notation for ethyl 6-[8-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazine-3-carboxylate?
The canonical SMILES for ethyl 6-[8-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazine-3-carboxylate is CCOC(=O)c1ccc(N2CC3CCC(C2)N3CC(F)(F)F)nn1.
What is the InChIKey of ethyl 6-[8-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazine-3-carboxylate?
The InChIKey is UJCZQLKDHINIEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F3N4O2/c1-2-24-14(23)12-5-6-13(20-19-12)21-7-10-3-4-11(8-21)22(10)9-15(16,17)18/h5-6,10-11H,2-4,7-9H2,1H3.
What are the key properties of ethyl 6-[8-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazine-3-carboxylate?
ethyl 6-[8-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazine-3-carboxylate has a molecular weight of 344.34 g/mol, XLogP of 1.87, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[8-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazine-3-carboxylate is sourced from PubChem (CID 134788487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).