8-[[2-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]methyl]-6-methyl-5-oxa-8-azaspiro[3.5]nonane

C13H20F2N4O — CID 138001493

IUPAC8-[[2-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]methyl]-6-methyl-5-oxa-8-azaspiro[3.5]nonane
SMILESCC1CN(Cc2ncnn2CC(F)F)CC2(CCC2)O1
InChIInChI=1S/C13H20F2N4O/c1-10-5-18(8-13(20-10)3-2-4-13)7-12-16-9-17-19(12)6-11(14)15/h9-11H,2-8H2,1H3
InChIKeyQBVGAWDPMGYGPI-UHFFFAOYSA-N
MW286.33 g/mol
LogP1.69
Rot. Bonds4

About 8-[[2-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]methyl]-6-methyl-5-oxa-8-azaspiro[3.5]nonane

8-[[2-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]methyl]-6-methyl-5-oxa-8-azaspiro[3.5]nonane (PubChem CID 138001493) has the molecular formula C13H20F2N4O and a molecular weight of 286.33 g/mol. Its IUPAC name is 8-[[2-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]methyl]-6-methyl-5-oxa-8-azaspiro[3.5]nonane.

Molecular Properties

Compound Name8-[[2-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]methyl]-6-methyl-5-oxa-8-azaspiro[3.5]nonane
PubChem CID138001493
Molecular FormulaC13H20F2N4O
Molecular Weight286.33 g/mol
Exact Mass286.16
IUPAC Name8-[[2-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]methyl]-6-methyl-5-oxa-8-azaspiro[3.5]nonane
SMILESCC1CN(Cc2ncnn2CC(F)F)CC2(CCC2)O1
InChIInChI=1S/C13H20F2N4O/c1-10-5-18(8-13(20-10)3-2-4-13)7-12-16-9-17-19(12)6-11(14)15/h9-11H,2-8H2,1H3
InChIKeyQBVGAWDPMGYGPI-UHFFFAOYSA-N
XLogP1.69
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(2S)-4-[2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]butan-2-yl]morpholine
CID 129621331
(2S)-2-(2-methylpropyl)-4-[2-(3-methyl-1,2,4-triazol-4-yl)ethyl]morpholine
CID 164635083
(6S)-2,2-dimethyl-4-[(4-methyl-1,2,4-triazol-3-yl)methyl]-6-(trifluoromethyl)morpholine
CID 164637436
(2R,6R)-4-[[(2R)-1-[[2-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]methyl]pyrrolidin-2-yl]methyl]-2,6-dimethylmorpholine
CID 100698372
(2R,6R)-4-[[(2S)-1-[[2-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]methyl]pyrrolidin-2-yl]methyl]-2,6-dimethylmorpholine
CID 100698383
2,2,2-Trifluoro-1-[1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]piperidin-4-yl]ethanol
CID 110009329
4-[[1-[[2-(2,2-Difluoroethyl)-1,2,4-triazol-3-yl]methyl]pyrrolidin-2-yl]methyl]-2,6-dimethylmorpholine
CID 119036171
(2R,6S)-4-[[(2R)-1-[[2-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]methyl]pyrrolidin-2-yl]methyl]-2,6-dimethylmorpholine
CID 124860694
(2R,6S)-4-[[(2S)-1-[[2-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]methyl]pyrrolidin-2-yl]methyl]-2,6-dimethylmorpholine
CID 124860695
4-[(5,5-Dimethyloxolan-2-yl)methyl]-3-[1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]morpholine
CID 128319794
(3S)-1-(2-methoxyethyl)-3-[2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]piperidine
CID 129612410
(3R)-1-(2-methoxyethyl)-3-[2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]piperidine
CID 129612412

Frequently Asked Questions

What is the IUPAC name of 8-[[2-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]methyl]-6-methyl-5-oxa-8-azaspiro[3.5]nonane?
The IUPAC name of 8-[[2-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]methyl]-6-methyl-5-oxa-8-azaspiro[3.5]nonane (CID 138001493) is 8-[[2-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]methyl]-6-methyl-5-oxa-8-azaspiro[3.5]nonane.
What is the SMILES notation for 8-[[2-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]methyl]-6-methyl-5-oxa-8-azaspiro[3.5]nonane?
The canonical SMILES for 8-[[2-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]methyl]-6-methyl-5-oxa-8-azaspiro[3.5]nonane is CC1CN(Cc2ncnn2CC(F)F)CC2(CCC2)O1.
What is the InChIKey of 8-[[2-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]methyl]-6-methyl-5-oxa-8-azaspiro[3.5]nonane?
The InChIKey is QBVGAWDPMGYGPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F2N4O/c1-10-5-18(8-13(20-10)3-2-4-13)7-12-16-9-17-19(12)6-11(14)15/h9-11H,2-8H2,1H3.
What are the key properties of 8-[[2-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]methyl]-6-methyl-5-oxa-8-azaspiro[3.5]nonane?
8-[[2-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]methyl]-6-methyl-5-oxa-8-azaspiro[3.5]nonane has a molecular weight of 286.33 g/mol, XLogP of 1.69, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[2-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]methyl]-6-methyl-5-oxa-8-azaspiro[3.5]nonane is sourced from PubChem (CID 138001493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).