2,2,2-trifluoro-1-[1-(6-oxaspiro[4.5]decan-9-yl)triazol-4-yl]ethanone

C13H16F3N3O2 — CID 79910050

IUPAC2,2,2-trifluoro-1-[1-(6-oxaspiro[4.5]decan-9-yl)triazol-4-yl]ethanone
SMILESO=C(c1cn(C2CCOC3(CCCC3)C2)nn1)C(F)(F)F
InChIInChI=1S/C13H16F3N3O2/c14-13(15,16)11(20)10-8-19(18-17-10)9-3-6-21-12(7-9)4-1-2-5-12/h8-9H,1-7H2
InChIKeyKYSUATWJMXUZNV-UHFFFAOYSA-N
MW303.28 g/mol
LogP2.69
Rot. Bonds2

About 2,2,2-trifluoro-1-[1-(6-oxaspiro[4.5]decan-9-yl)triazol-4-yl]ethanone

2,2,2-trifluoro-1-[1-(6-oxaspiro[4.5]decan-9-yl)triazol-4-yl]ethanone (PubChem CID 79910050) has the molecular formula C13H16F3N3O2 and a molecular weight of 303.28 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[1-(6-oxaspiro[4.5]decan-9-yl)triazol-4-yl]ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[1-(6-oxaspiro[4.5]decan-9-yl)triazol-4-yl]ethanone
PubChem CID79910050
Molecular FormulaC13H16F3N3O2
Molecular Weight303.28 g/mol
Exact Mass303.12
IUPAC Name2,2,2-trifluoro-1-[1-(6-oxaspiro[4.5]decan-9-yl)triazol-4-yl]ethanone
SMILESO=C(c1cn(C2CCOC3(CCCC3)C2)nn1)C(F)(F)F
InChIInChI=1S/C13H16F3N3O2/c14-13(15,16)11(20)10-8-19(18-17-10)9-3-6-21-12(7-9)4-1-2-5-12/h8-9H,1-7H2
InChIKeyKYSUATWJMXUZNV-UHFFFAOYSA-N
XLogP2.69
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.28
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-[1-(6-oxaspiro[4.5]decan-9-yl)triazol-4-yl]ethanone?
The IUPAC name of 2,2,2-trifluoro-1-[1-(6-oxaspiro[4.5]decan-9-yl)triazol-4-yl]ethanone (CID 79910050) is 2,2,2-trifluoro-1-[1-(6-oxaspiro[4.5]decan-9-yl)triazol-4-yl]ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-[1-(6-oxaspiro[4.5]decan-9-yl)triazol-4-yl]ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-[1-(6-oxaspiro[4.5]decan-9-yl)triazol-4-yl]ethanone is O=C(c1cn(C2CCOC3(CCCC3)C2)nn1)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-1-[1-(6-oxaspiro[4.5]decan-9-yl)triazol-4-yl]ethanone?
The InChIKey is KYSUATWJMXUZNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3N3O2/c14-13(15,16)11(20)10-8-19(18-17-10)9-3-6-21-12(7-9)4-1-2-5-12/h8-9H,1-7H2.
What are the key properties of 2,2,2-trifluoro-1-[1-(6-oxaspiro[4.5]decan-9-yl)triazol-4-yl]ethanone?
2,2,2-trifluoro-1-[1-(6-oxaspiro[4.5]decan-9-yl)triazol-4-yl]ethanone has a molecular weight of 303.28 g/mol, XLogP of 2.69, 2 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-(6-oxaspiro[4.5]decan-9-yl)triazol-4-yl]ethanone is sourced from PubChem (CID 79910050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).