2,2,2-trifluoro-1-[1-(1-oxaspiro[4.4]nonan-2-ylmethyl)triazol-4-yl]ethanone

C13H16F3N3O2 — CID 102900592

IUPAC2,2,2-trifluoro-1-[1-(1-oxaspiro[4.4]nonan-2-ylmethyl)triazol-4-yl]ethanone
SMILESO=C(c1cn(CC2CCC3(CCCC3)O2)nn1)C(F)(F)F
InChIInChI=1S/C13H16F3N3O2/c14-13(15,16)11(20)10-8-19(18-17-10)7-9-3-6-12(21-9)4-1-2-5-12/h8-9H,1-7H2
InChIKeyRQESGJUCXHLFHV-UHFFFAOYSA-N
MW303.28 g/mol
LogP2.51
Rot. Bonds3

About 2,2,2-trifluoro-1-[1-(1-oxaspiro[4.4]nonan-2-ylmethyl)triazol-4-yl]ethanone

2,2,2-trifluoro-1-[1-(1-oxaspiro[4.4]nonan-2-ylmethyl)triazol-4-yl]ethanone (PubChem CID 102900592) has the molecular formula C13H16F3N3O2 and a molecular weight of 303.28 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[1-(1-oxaspiro[4.4]nonan-2-ylmethyl)triazol-4-yl]ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[1-(1-oxaspiro[4.4]nonan-2-ylmethyl)triazol-4-yl]ethanone
PubChem CID102900592
Molecular FormulaC13H16F3N3O2
Molecular Weight303.28 g/mol
Exact Mass303.12
IUPAC Name2,2,2-trifluoro-1-[1-(1-oxaspiro[4.4]nonan-2-ylmethyl)triazol-4-yl]ethanone
SMILESO=C(c1cn(CC2CCC3(CCCC3)O2)nn1)C(F)(F)F
InChIInChI=1S/C13H16F3N3O2/c14-13(15,16)11(20)10-8-19(18-17-10)7-9-3-6-12(21-9)4-1-2-5-12/h8-9H,1-7H2
InChIKeyRQESGJUCXHLFHV-UHFFFAOYSA-N
XLogP2.51
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.28
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2,2,2-Trifluoro-1-[1-(oxolan-2-ylmethyl)triazol-4-yl]ethanone
CID 55091866
2,2,2-Trifluoro-1-[1-(oxan-2-ylmethyl)triazol-4-yl]ethanone
CID 55137426
2,2,2-Trifluoro-1-[1-[3-(oxolan-2-yl)propyl]triazol-4-yl]ethanone
CID 65165661
2,2,2-Trifluoro-1-[1-[2-(oxolan-2-yl)ethyl]triazol-4-yl]ethanone
CID 65165662
2,2,2-Trifluoro-1-[1-[(1-hydroxycyclopentyl)methyl]triazol-4-yl]ethanone
CID 65212827
1-[1-(2,6-Dioxaspiro[4.5]decan-9-yl)triazol-4-yl]-2,2,2-trifluoroethanone
CID 79910048
2,2,2-Trifluoro-1-[1-(6-oxaspiro[4.5]decan-9-yl)triazol-4-yl]ethanone
CID 79910050
2,2,2-Trifluoro-1-[1-(5-oxaspiro[3.5]nonan-8-yl)triazol-4-yl]ethanone
CID 79920016
2,2,2-Trifluoro-1-[1-[(5-methyloxolan-2-yl)methyl]triazol-4-yl]ethanone
CID 103139151
1-[1-(3-Cyclopentyl-2-hydroxypropyl)triazol-4-yl]-2,2,2-trifluoroethanone
CID 103161037
1-[1-[(5,5-Dimethyloxolan-2-yl)methyl]triazol-4-yl]-2,2,2-trifluoroethanone
CID 113532596
2,2,2-Trifluoro-1-[1-(2,2,5,5-tetramethyloxolan-3-yl)triazol-4-yl]ethanone
CID 114623935

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-[1-(1-oxaspiro[4.4]nonan-2-ylmethyl)triazol-4-yl]ethanone?
The IUPAC name of 2,2,2-trifluoro-1-[1-(1-oxaspiro[4.4]nonan-2-ylmethyl)triazol-4-yl]ethanone (CID 102900592) is 2,2,2-trifluoro-1-[1-(1-oxaspiro[4.4]nonan-2-ylmethyl)triazol-4-yl]ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-[1-(1-oxaspiro[4.4]nonan-2-ylmethyl)triazol-4-yl]ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-[1-(1-oxaspiro[4.4]nonan-2-ylmethyl)triazol-4-yl]ethanone is O=C(c1cn(CC2CCC3(CCCC3)O2)nn1)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-1-[1-(1-oxaspiro[4.4]nonan-2-ylmethyl)triazol-4-yl]ethanone?
The InChIKey is RQESGJUCXHLFHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3N3O2/c14-13(15,16)11(20)10-8-19(18-17-10)7-9-3-6-12(21-9)4-1-2-5-12/h8-9H,1-7H2.
What are the key properties of 2,2,2-trifluoro-1-[1-(1-oxaspiro[4.4]nonan-2-ylmethyl)triazol-4-yl]ethanone?
2,2,2-trifluoro-1-[1-(1-oxaspiro[4.4]nonan-2-ylmethyl)triazol-4-yl]ethanone has a molecular weight of 303.28 g/mol, XLogP of 2.51, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-[1-(1-oxaspiro[4.4]nonan-2-ylmethyl)triazol-4-yl]ethanone is sourced from PubChem (CID 102900592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).