8-[4-(trifluoromethyl)pyridazin-3-yl]-1-oxa-8-azaspiro[4.5]decan-3-ol

C13H16F3N3O2 — CID 167908019

IUPAC8-[4-(trifluoromethyl)pyridazin-3-yl]-1-oxa-8-azaspiro[4.5]decan-3-ol
SMILESOC1COC2(CCN(c3nnccc3C(F)(F)F)CC2)C1
InChIInChI=1S/C13H16F3N3O2/c14-13(15,16)10-1-4-17-18-11(10)19-5-2-12(3-6-19)7-9(20)8-21-12/h1,4,9,20H,2-3,5-8H2
InChIKeyBJTYNLQSZRMGTJ-UHFFFAOYSA-N
MW303.28 g/mol
LogP1.62
Rot. Bonds1

About 8-[4-(trifluoromethyl)pyridazin-3-yl]-1-oxa-8-azaspiro[4.5]decan-3-ol

8-[4-(trifluoromethyl)pyridazin-3-yl]-1-oxa-8-azaspiro[4.5]decan-3-ol (PubChem CID 167908019) has the molecular formula C13H16F3N3O2 and a molecular weight of 303.28 g/mol. Its IUPAC name is 8-[4-(trifluoromethyl)pyridazin-3-yl]-1-oxa-8-azaspiro[4.5]decan-3-ol.

Molecular Properties

Compound Name8-[4-(trifluoromethyl)pyridazin-3-yl]-1-oxa-8-azaspiro[4.5]decan-3-ol
PubChem CID167908019
Molecular FormulaC13H16F3N3O2
Molecular Weight303.28 g/mol
Exact Mass303.12
IUPAC Name8-[4-(trifluoromethyl)pyridazin-3-yl]-1-oxa-8-azaspiro[4.5]decan-3-ol
SMILESOC1COC2(CCN(c3nnccc3C(F)(F)F)CC2)C1
InChIInChI=1S/C13H16F3N3O2/c14-13(15,16)10-1-4-17-18-11(10)19-5-2-12(3-6-19)7-9(20)8-21-12/h1,4,9,20H,2-3,5-8H2
InChIKeyBJTYNLQSZRMGTJ-UHFFFAOYSA-N
XLogP1.62
TPSA58.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.28
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-[4-(trifluoromethyl)pyridazin-3-yl]-1-oxa-8-azaspiro[4.5]decan-3-ol?
The IUPAC name of 8-[4-(trifluoromethyl)pyridazin-3-yl]-1-oxa-8-azaspiro[4.5]decan-3-ol (CID 167908019) is 8-[4-(trifluoromethyl)pyridazin-3-yl]-1-oxa-8-azaspiro[4.5]decan-3-ol.
What is the SMILES notation for 8-[4-(trifluoromethyl)pyridazin-3-yl]-1-oxa-8-azaspiro[4.5]decan-3-ol?
The canonical SMILES for 8-[4-(trifluoromethyl)pyridazin-3-yl]-1-oxa-8-azaspiro[4.5]decan-3-ol is OC1COC2(CCN(c3nnccc3C(F)(F)F)CC2)C1.
What is the InChIKey of 8-[4-(trifluoromethyl)pyridazin-3-yl]-1-oxa-8-azaspiro[4.5]decan-3-ol?
The InChIKey is BJTYNLQSZRMGTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3N3O2/c14-13(15,16)10-1-4-17-18-11(10)19-5-2-12(3-6-19)7-9(20)8-21-12/h1,4,9,20H,2-3,5-8H2.
What are the key properties of 8-[4-(trifluoromethyl)pyridazin-3-yl]-1-oxa-8-azaspiro[4.5]decan-3-ol?
8-[4-(trifluoromethyl)pyridazin-3-yl]-1-oxa-8-azaspiro[4.5]decan-3-ol has a molecular weight of 303.28 g/mol, XLogP of 1.62, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-(trifluoromethyl)pyridazin-3-yl]-1-oxa-8-azaspiro[4.5]decan-3-ol is sourced from PubChem (CID 167908019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).