8-[4-methyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-1-oxa-8-azaspiro[5.5]undecane

C14H21F3N4O — CID 138001821

IUPAC8-[4-methyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-1-oxa-8-azaspiro[5.5]undecane
SMILESCn1c(CC(F)(F)F)nnc1N1CCCC2(CCCCO2)C1
InChIInChI=1S/C14H21F3N4O/c1-20-11(9-14(15,16)17)18-19-12(20)21-7-4-6-13(10-21)5-2-3-8-22-13/h2-10H2,1H3
InChIKeySXNHPYBRQCDIAX-UHFFFAOYSA-N
MW318.34 g/mol
LogP2.46
Rot. Bonds2

About 8-[4-methyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-1-oxa-8-azaspiro[5.5]undecane

8-[4-methyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-1-oxa-8-azaspiro[5.5]undecane (PubChem CID 138001821) has the molecular formula C14H21F3N4O and a molecular weight of 318.34 g/mol. Its IUPAC name is 8-[4-methyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-1-oxa-8-azaspiro[5.5]undecane.

Molecular Properties

Compound Name8-[4-methyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-1-oxa-8-azaspiro[5.5]undecane
PubChem CID138001821
Molecular FormulaC14H21F3N4O
Molecular Weight318.34 g/mol
Exact Mass318.17
IUPAC Name8-[4-methyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-1-oxa-8-azaspiro[5.5]undecane
SMILESCn1c(CC(F)(F)F)nnc1N1CCCC2(CCCCO2)C1
InChIInChI=1S/C14H21F3N4O/c1-20-11(9-14(15,16)17)18-19-12(20)21-7-4-6-13(10-21)5-2-3-8-22-13/h2-10H2,1H3
InChIKeySXNHPYBRQCDIAX-UHFFFAOYSA-N
XLogP2.46
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.34
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 8-[4-methyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-1-oxa-8-azaspiro[5.5]undecane with MolForge

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Related Compounds

1-methyl-4-{[5-(tetrahydro-2H-pyran-3-ylmethyl)-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-3-yl]methyl}piperidine
CID 72862934
5-[(4S)-2,2-dimethyloxan-4-yl]-3-methyl-1-(2,2,2-trifluoroethyl)-1,2,4-triazole
CID 164631991
1-methyl-4-[[5-[[(3S)-oxan-3-yl]methyl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methyl]piperidine
CID 97436681
1-methyl-4-[[5-[[(3R)-oxan-3-yl]methyl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methyl]piperidine
CID 97436682
5-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-3-methyl-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole
CID 131932754
1-[5-(Cyclopentylmethyl)-4-methyl-1,2,4-triazol-3-yl]-3-(2,2,2-trifluoroethoxy)piperidine
CID 132287319
1-[4-Methyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-4-(oxolan-2-yl)piperidine
CID 132363034
1-[4-Methyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-3-(oxolan-3-yl)piperidine
CID 154799175
1-[5-Cyclopropyl-4-(oxan-2-ylmethyl)-1,2,4-triazol-3-yl]-3-methoxy-3-methylpiperidine
CID 126798115

Frequently Asked Questions

What is the IUPAC name of 8-[4-methyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-1-oxa-8-azaspiro[5.5]undecane?
The IUPAC name of 8-[4-methyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-1-oxa-8-azaspiro[5.5]undecane (CID 138001821) is 8-[4-methyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-1-oxa-8-azaspiro[5.5]undecane.
What is the SMILES notation for 8-[4-methyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-1-oxa-8-azaspiro[5.5]undecane?
The canonical SMILES for 8-[4-methyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-1-oxa-8-azaspiro[5.5]undecane is Cn1c(CC(F)(F)F)nnc1N1CCCC2(CCCCO2)C1.
What is the InChIKey of 8-[4-methyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-1-oxa-8-azaspiro[5.5]undecane?
The InChIKey is SXNHPYBRQCDIAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21F3N4O/c1-20-11(9-14(15,16)17)18-19-12(20)21-7-4-6-13(10-21)5-2-3-8-22-13/h2-10H2,1H3.
What are the key properties of 8-[4-methyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-1-oxa-8-azaspiro[5.5]undecane?
8-[4-methyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-1-oxa-8-azaspiro[5.5]undecane has a molecular weight of 318.34 g/mol, XLogP of 2.46, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-methyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-1-oxa-8-azaspiro[5.5]undecane is sourced from PubChem (CID 138001821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).