methyl 3-(6-azaspiro[2.5]octan-6-yl)-6-(trifluoromethyl)pyridazine-4-carboxylate

C14H16F3N3O2 — CID 169124208

IUPACmethyl 3-(6-azaspiro[2.5]octan-6-yl)-6-(trifluoromethyl)pyridazine-4-carboxylate
SMILESCOC(=O)c1cc(C(F)(F)F)nnc1N1CCC2(CC1)CC2
InChIInChI=1S/C14H16F3N3O2/c1-22-12(21)9-8-10(14(15,16)17)18-19-11(9)20-6-4-13(2-3-13)5-7-20/h8H,2-7H2,1H3
InChIKeyKHFPYUJLBCPWPS-UHFFFAOYSA-N
MW315.30 g/mol
LogP2.66
Rot. Bonds2

About methyl 3-(6-azaspiro[2.5]octan-6-yl)-6-(trifluoromethyl)pyridazine-4-carboxylate

methyl 3-(6-azaspiro[2.5]octan-6-yl)-6-(trifluoromethyl)pyridazine-4-carboxylate (PubChem CID 169124208) has the molecular formula C14H16F3N3O2 and a molecular weight of 315.30 g/mol. Its IUPAC name is methyl 3-(6-azaspiro[2.5]octan-6-yl)-6-(trifluoromethyl)pyridazine-4-carboxylate.

Molecular Properties

Compound Namemethyl 3-(6-azaspiro[2.5]octan-6-yl)-6-(trifluoromethyl)pyridazine-4-carboxylate
PubChem CID169124208
Molecular FormulaC14H16F3N3O2
Molecular Weight315.30 g/mol
Exact Mass315.12
IUPAC Namemethyl 3-(6-azaspiro[2.5]octan-6-yl)-6-(trifluoromethyl)pyridazine-4-carboxylate
SMILESCOC(=O)c1cc(C(F)(F)F)nnc1N1CCC2(CC1)CC2
InChIInChI=1S/C14H16F3N3O2/c1-22-12(21)9-8-10(14(15,16)17)18-19-11(9)20-6-4-13(2-3-13)5-7-20/h8H,2-7H2,1H3
InChIKeyKHFPYUJLBCPWPS-UHFFFAOYSA-N
XLogP2.66
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.30
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(6-azaspiro[2.5]octan-6-yl)-6-(trifluoromethyl)pyridazine-4-carboxylate?
The IUPAC name of methyl 3-(6-azaspiro[2.5]octan-6-yl)-6-(trifluoromethyl)pyridazine-4-carboxylate (CID 169124208) is methyl 3-(6-azaspiro[2.5]octan-6-yl)-6-(trifluoromethyl)pyridazine-4-carboxylate.
What is the SMILES notation for methyl 3-(6-azaspiro[2.5]octan-6-yl)-6-(trifluoromethyl)pyridazine-4-carboxylate?
The canonical SMILES for methyl 3-(6-azaspiro[2.5]octan-6-yl)-6-(trifluoromethyl)pyridazine-4-carboxylate is COC(=O)c1cc(C(F)(F)F)nnc1N1CCC2(CC1)CC2.
What is the InChIKey of methyl 3-(6-azaspiro[2.5]octan-6-yl)-6-(trifluoromethyl)pyridazine-4-carboxylate?
The InChIKey is KHFPYUJLBCPWPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3N3O2/c1-22-12(21)9-8-10(14(15,16)17)18-19-11(9)20-6-4-13(2-3-13)5-7-20/h8H,2-7H2,1H3.
What are the key properties of methyl 3-(6-azaspiro[2.5]octan-6-yl)-6-(trifluoromethyl)pyridazine-4-carboxylate?
methyl 3-(6-azaspiro[2.5]octan-6-yl)-6-(trifluoromethyl)pyridazine-4-carboxylate has a molecular weight of 315.30 g/mol, XLogP of 2.66, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(6-azaspiro[2.5]octan-6-yl)-6-(trifluoromethyl)pyridazine-4-carboxylate is sourced from PubChem (CID 169124208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).