2,2,2-trifluoro-1-[1-[2-(3-methylbutoxy)ethyl]triazol-4-yl]ethanone

C11H16F3N3O2 — CID 62579611

IUPAC2,2,2-trifluoro-1-[1-[2-(3-methylbutoxy)ethyl]triazol-4-yl]ethanone
SMILESCC(C)CCOCCn1cc(C(=O)C(F)(F)F)nn1
InChIInChI=1S/C11H16F3N3O2/c1-8(2)3-5-19-6-4-17-7-9(15-16-17)10(18)11(12,13)14/h7-8H,3-6H2,1-2H3
InChIKeyXZOVKWTUNQDOGP-UHFFFAOYSA-N
MW279.26 g/mol
LogP2.09
Rot. Bonds7

About 2,2,2-trifluoro-1-[1-[2-(3-methylbutoxy)ethyl]triazol-4-yl]ethanone

2,2,2-trifluoro-1-[1-[2-(3-methylbutoxy)ethyl]triazol-4-yl]ethanone (PubChem CID 62579611) has the molecular formula C11H16F3N3O2 and a molecular weight of 279.26 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[1-[2-(3-methylbutoxy)ethyl]triazol-4-yl]ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[1-[2-(3-methylbutoxy)ethyl]triazol-4-yl]ethanone
PubChem CID62579611
Molecular FormulaC11H16F3N3O2
Molecular Weight279.26 g/mol
Exact Mass279.12
IUPAC Name2,2,2-trifluoro-1-[1-[2-(3-methylbutoxy)ethyl]triazol-4-yl]ethanone
SMILESCC(C)CCOCCn1cc(C(=O)C(F)(F)F)nn1
InChIInChI=1S/C11H16F3N3O2/c1-8(2)3-5-19-6-4-17-7-9(15-16-17)10(18)11(12,13)14/h7-8H,3-6H2,1-2H3
InChIKeyXZOVKWTUNQDOGP-UHFFFAOYSA-N
XLogP2.09
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.26
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-[1-[2-(3-methylbutoxy)ethyl]triazol-4-yl]ethanone?
The IUPAC name of 2,2,2-trifluoro-1-[1-[2-(3-methylbutoxy)ethyl]triazol-4-yl]ethanone (CID 62579611) is 2,2,2-trifluoro-1-[1-[2-(3-methylbutoxy)ethyl]triazol-4-yl]ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-[1-[2-(3-methylbutoxy)ethyl]triazol-4-yl]ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-[1-[2-(3-methylbutoxy)ethyl]triazol-4-yl]ethanone is CC(C)CCOCCn1cc(C(=O)C(F)(F)F)nn1.
What is the InChIKey of 2,2,2-trifluoro-1-[1-[2-(3-methylbutoxy)ethyl]triazol-4-yl]ethanone?
The InChIKey is XZOVKWTUNQDOGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F3N3O2/c1-8(2)3-5-19-6-4-17-7-9(15-16-17)10(18)11(12,13)14/h7-8H,3-6H2,1-2H3.
What are the key properties of 2,2,2-trifluoro-1-[1-[2-(3-methylbutoxy)ethyl]triazol-4-yl]ethanone?
2,2,2-trifluoro-1-[1-[2-(3-methylbutoxy)ethyl]triazol-4-yl]ethanone has a molecular weight of 279.26 g/mol, XLogP of 2.09, 7 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-[2-(3-methylbutoxy)ethyl]triazol-4-yl]ethanone is sourced from PubChem (CID 62579611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).