2,2,2-trifluoro-1-[1-(2-methylpentyl)triazol-4-yl]ethanone

C10H14F3N3O — CID 55092660

IUPAC2,2,2-trifluoro-1-[1-(2-methylpentyl)triazol-4-yl]ethanone
SMILESCCCC(C)Cn1cc(C(=O)C(F)(F)F)nn1
InChIInChI=1S/C10H14F3N3O/c1-3-4-7(2)5-16-6-8(14-15-16)9(17)10(11,12)13/h6-7H,3-5H2,1-2H3
InChIKeyFJOZNTPWLOLIJP-UHFFFAOYSA-N
MW249.24 g/mol
LogP2.46
Rot. Bonds5

About 2,2,2-trifluoro-1-[1-(2-methylpentyl)triazol-4-yl]ethanone

2,2,2-trifluoro-1-[1-(2-methylpentyl)triazol-4-yl]ethanone (PubChem CID 55092660) has the molecular formula C10H14F3N3O and a molecular weight of 249.24 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[1-(2-methylpentyl)triazol-4-yl]ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[1-(2-methylpentyl)triazol-4-yl]ethanone
PubChem CID55092660
Molecular FormulaC10H14F3N3O
Molecular Weight249.24 g/mol
Exact Mass249.11
IUPAC Name2,2,2-trifluoro-1-[1-(2-methylpentyl)triazol-4-yl]ethanone
SMILESCCCC(C)Cn1cc(C(=O)C(F)(F)F)nn1
InChIInChI=1S/C10H14F3N3O/c1-3-4-7(2)5-16-6-8(14-15-16)9(17)10(11,12)13/h6-7H,3-5H2,1-2H3
InChIKeyFJOZNTPWLOLIJP-UHFFFAOYSA-N
XLogP2.46
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.24
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-[1-(2-methylpentyl)triazol-4-yl]ethanone?
The IUPAC name of 2,2,2-trifluoro-1-[1-(2-methylpentyl)triazol-4-yl]ethanone (CID 55092660) is 2,2,2-trifluoro-1-[1-(2-methylpentyl)triazol-4-yl]ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-[1-(2-methylpentyl)triazol-4-yl]ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-[1-(2-methylpentyl)triazol-4-yl]ethanone is CCCC(C)Cn1cc(C(=O)C(F)(F)F)nn1.
What is the InChIKey of 2,2,2-trifluoro-1-[1-(2-methylpentyl)triazol-4-yl]ethanone?
The InChIKey is FJOZNTPWLOLIJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F3N3O/c1-3-4-7(2)5-16-6-8(14-15-16)9(17)10(11,12)13/h6-7H,3-5H2,1-2H3.
What are the key properties of 2,2,2-trifluoro-1-[1-(2-methylpentyl)triazol-4-yl]ethanone?
2,2,2-trifluoro-1-[1-(2-methylpentyl)triazol-4-yl]ethanone has a molecular weight of 249.24 g/mol, XLogP of 2.46, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-[1-(2-methylpentyl)triazol-4-yl]ethanone is sourced from PubChem (CID 55092660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).