1-[1-(2-ethylhexyl)triazol-4-yl]-2,2,2-trifluoroethanone

C12H18F3N3O — CID 62580162

IUPAC1-[1-(2-ethylhexyl)triazol-4-yl]-2,2,2-trifluoroethanone
SMILESCCCCC(CC)Cn1cc(C(=O)C(F)(F)F)nn1
InChIInChI=1S/C12H18F3N3O/c1-3-5-6-9(4-2)7-18-8-10(16-17-18)11(19)12(13,14)15/h8-9H,3-7H2,1-2H3
InChIKeyLPBITPJHIRIMPU-UHFFFAOYSA-N
MW277.29 g/mol
LogP3.24
Rot. Bonds7

About 1-[1-(2-ethylhexyl)triazol-4-yl]-2,2,2-trifluoroethanone

1-[1-(2-ethylhexyl)triazol-4-yl]-2,2,2-trifluoroethanone (PubChem CID 62580162) has the molecular formula C12H18F3N3O and a molecular weight of 277.29 g/mol. Its IUPAC name is 1-[1-(2-ethylhexyl)triazol-4-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[1-(2-ethylhexyl)triazol-4-yl]-2,2,2-trifluoroethanone
PubChem CID62580162
Molecular FormulaC12H18F3N3O
Molecular Weight277.29 g/mol
Exact Mass277.14
IUPAC Name1-[1-(2-ethylhexyl)triazol-4-yl]-2,2,2-trifluoroethanone
SMILESCCCCC(CC)Cn1cc(C(=O)C(F)(F)F)nn1
InChIInChI=1S/C12H18F3N3O/c1-3-5-6-9(4-2)7-18-8-10(16-17-18)11(19)12(13,14)15/h8-9H,3-7H2,1-2H3
InChIKeyLPBITPJHIRIMPU-UHFFFAOYSA-N
XLogP3.24
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.29
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-ethylhexyl)triazol-4-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[1-(2-ethylhexyl)triazol-4-yl]-2,2,2-trifluoroethanone (CID 62580162) is 1-[1-(2-ethylhexyl)triazol-4-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[1-(2-ethylhexyl)triazol-4-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[1-(2-ethylhexyl)triazol-4-yl]-2,2,2-trifluoroethanone is CCCCC(CC)Cn1cc(C(=O)C(F)(F)F)nn1.
What is the InChIKey of 1-[1-(2-ethylhexyl)triazol-4-yl]-2,2,2-trifluoroethanone?
The InChIKey is LPBITPJHIRIMPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3N3O/c1-3-5-6-9(4-2)7-18-8-10(16-17-18)11(19)12(13,14)15/h8-9H,3-7H2,1-2H3.
What are the key properties of 1-[1-(2-ethylhexyl)triazol-4-yl]-2,2,2-trifluoroethanone?
1-[1-(2-ethylhexyl)triazol-4-yl]-2,2,2-trifluoroethanone has a molecular weight of 277.29 g/mol, XLogP of 3.24, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-ethylhexyl)triazol-4-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 62580162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).