1-[1-(2,6-dioxaspiro[4.5]decan-9-yl)triazol-4-yl]-2,2,2-trifluoroethanone

C12H14F3N3O3 — CID 79910048

IUPAC1-[1-(2,6-dioxaspiro[4.5]decan-9-yl)triazol-4-yl]-2,2,2-trifluoroethanone
SMILESO=C(c1cn(C2CCOC3(CCOC3)C2)nn1)C(F)(F)F
InChIInChI=1S/C12H14F3N3O3/c13-12(14,15)10(19)9-6-18(17-16-9)8-1-3-21-11(5-8)2-4-20-7-11/h6,8H,1-5,7H2
InChIKeyGYBBYMDTPCSTFL-UHFFFAOYSA-N
MW305.26 g/mol
LogP1.53
Rot. Bonds2

About 1-[1-(2,6-dioxaspiro[4.5]decan-9-yl)triazol-4-yl]-2,2,2-trifluoroethanone

1-[1-(2,6-dioxaspiro[4.5]decan-9-yl)triazol-4-yl]-2,2,2-trifluoroethanone (PubChem CID 79910048) has the molecular formula C12H14F3N3O3 and a molecular weight of 305.26 g/mol. Its IUPAC name is 1-[1-(2,6-dioxaspiro[4.5]decan-9-yl)triazol-4-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[1-(2,6-dioxaspiro[4.5]decan-9-yl)triazol-4-yl]-2,2,2-trifluoroethanone
PubChem CID79910048
Molecular FormulaC12H14F3N3O3
Molecular Weight305.26 g/mol
Exact Mass305.10
IUPAC Name1-[1-(2,6-dioxaspiro[4.5]decan-9-yl)triazol-4-yl]-2,2,2-trifluoroethanone
SMILESO=C(c1cn(C2CCOC3(CCOC3)C2)nn1)C(F)(F)F
InChIInChI=1S/C12H14F3N3O3/c13-12(14,15)10(19)9-6-18(17-16-9)8-1-3-21-11(5-8)2-4-20-7-11/h6,8H,1-5,7H2
InChIKeyGYBBYMDTPCSTFL-UHFFFAOYSA-N
XLogP1.53
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.26
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,6-dioxaspiro[4.5]decan-9-yl)triazol-4-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[1-(2,6-dioxaspiro[4.5]decan-9-yl)triazol-4-yl]-2,2,2-trifluoroethanone (CID 79910048) is 1-[1-(2,6-dioxaspiro[4.5]decan-9-yl)triazol-4-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[1-(2,6-dioxaspiro[4.5]decan-9-yl)triazol-4-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[1-(2,6-dioxaspiro[4.5]decan-9-yl)triazol-4-yl]-2,2,2-trifluoroethanone is O=C(c1cn(C2CCOC3(CCOC3)C2)nn1)C(F)(F)F.
What is the InChIKey of 1-[1-(2,6-dioxaspiro[4.5]decan-9-yl)triazol-4-yl]-2,2,2-trifluoroethanone?
The InChIKey is GYBBYMDTPCSTFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3N3O3/c13-12(14,15)10(19)9-6-18(17-16-9)8-1-3-21-11(5-8)2-4-20-7-11/h6,8H,1-5,7H2.
What are the key properties of 1-[1-(2,6-dioxaspiro[4.5]decan-9-yl)triazol-4-yl]-2,2,2-trifluoroethanone?
1-[1-(2,6-dioxaspiro[4.5]decan-9-yl)triazol-4-yl]-2,2,2-trifluoroethanone has a molecular weight of 305.26 g/mol, XLogP of 1.53, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,6-dioxaspiro[4.5]decan-9-yl)triazol-4-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 79910048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).