3-[[4-(trifluoromethyl)pyrazol-1-yl]methyl]-1-oxa-8-azaspiro[4.5]decane

C13H18F3N3O — CID 135237221

IUPAC3-[[4-(trifluoromethyl)pyrazol-1-yl]methyl]-1-oxa-8-azaspiro[4.5]decane
SMILESFC(F)(F)c1cnn(CC2COC3(CCNCC3)C2)c1
InChIInChI=1S/C13H18F3N3O/c14-13(15,16)11-6-18-19(8-11)7-10-5-12(20-9-10)1-3-17-4-2-12/h6,8,10,17H,1-5,7,9H2
InChIKeyAUSLMPDRQGQNHE-UHFFFAOYSA-N
MW289.30 g/mol
LogP2.06
Rot. Bonds2

About 3-[[4-(trifluoromethyl)pyrazol-1-yl]methyl]-1-oxa-8-azaspiro[4.5]decane

3-[[4-(trifluoromethyl)pyrazol-1-yl]methyl]-1-oxa-8-azaspiro[4.5]decane (PubChem CID 135237221) has the molecular formula C13H18F3N3O and a molecular weight of 289.30 g/mol. Its IUPAC name is 3-[[4-(trifluoromethyl)pyrazol-1-yl]methyl]-1-oxa-8-azaspiro[4.5]decane.

Molecular Properties

Compound Name3-[[4-(trifluoromethyl)pyrazol-1-yl]methyl]-1-oxa-8-azaspiro[4.5]decane
PubChem CID135237221
Molecular FormulaC13H18F3N3O
Molecular Weight289.30 g/mol
Exact Mass289.14
IUPAC Name3-[[4-(trifluoromethyl)pyrazol-1-yl]methyl]-1-oxa-8-azaspiro[4.5]decane
SMILESFC(F)(F)c1cnn(CC2COC3(CCNCC3)C2)c1
InChIInChI=1S/C13H18F3N3O/c14-13(15,16)11-6-18-19(8-11)7-10-5-12(20-9-10)1-3-17-4-2-12/h6,8,10,17H,1-5,7,9H2
InChIKeyAUSLMPDRQGQNHE-UHFFFAOYSA-N
XLogP2.06
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.30
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(trifluoromethyl)pyrazol-1-yl]methyl]-1-oxa-8-azaspiro[4.5]decane?
The IUPAC name of 3-[[4-(trifluoromethyl)pyrazol-1-yl]methyl]-1-oxa-8-azaspiro[4.5]decane (CID 135237221) is 3-[[4-(trifluoromethyl)pyrazol-1-yl]methyl]-1-oxa-8-azaspiro[4.5]decane.
What is the SMILES notation for 3-[[4-(trifluoromethyl)pyrazol-1-yl]methyl]-1-oxa-8-azaspiro[4.5]decane?
The canonical SMILES for 3-[[4-(trifluoromethyl)pyrazol-1-yl]methyl]-1-oxa-8-azaspiro[4.5]decane is FC(F)(F)c1cnn(CC2COC3(CCNCC3)C2)c1.
What is the InChIKey of 3-[[4-(trifluoromethyl)pyrazol-1-yl]methyl]-1-oxa-8-azaspiro[4.5]decane?
The InChIKey is AUSLMPDRQGQNHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3N3O/c14-13(15,16)11-6-18-19(8-11)7-10-5-12(20-9-10)1-3-17-4-2-12/h6,8,10,17H,1-5,7,9H2.
What are the key properties of 3-[[4-(trifluoromethyl)pyrazol-1-yl]methyl]-1-oxa-8-azaspiro[4.5]decane?
3-[[4-(trifluoromethyl)pyrazol-1-yl]methyl]-1-oxa-8-azaspiro[4.5]decane has a molecular weight of 289.30 g/mol, XLogP of 2.06, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(trifluoromethyl)pyrazol-1-yl]methyl]-1-oxa-8-azaspiro[4.5]decane is sourced from PubChem (CID 135237221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).