2,2,2-trifluoro-1-(1-hexyltriazol-4-yl)ethanone

C10H14F3N3O — CID 62580886

IUPAC2,2,2-trifluoro-1-(1-hexyltriazol-4-yl)ethanone
SMILESCCCCCCn1cc(C(=O)C(F)(F)F)nn1
InChIInChI=1S/C10H14F3N3O/c1-2-3-4-5-6-16-7-8(14-15-16)9(17)10(11,12)13/h7H,2-6H2,1H3
InChIKeyDCDCGEUEUNTFOH-UHFFFAOYSA-N
MW249.24 g/mol
LogP2.60
Rot. Bonds6

About 2,2,2-trifluoro-1-(1-hexyltriazol-4-yl)ethanone

2,2,2-trifluoro-1-(1-hexyltriazol-4-yl)ethanone (PubChem CID 62580886) has the molecular formula C10H14F3N3O and a molecular weight of 249.24 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-(1-hexyltriazol-4-yl)ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-(1-hexyltriazol-4-yl)ethanone
PubChem CID62580886
Molecular FormulaC10H14F3N3O
Molecular Weight249.24 g/mol
Exact Mass249.11
IUPAC Name2,2,2-trifluoro-1-(1-hexyltriazol-4-yl)ethanone
SMILESCCCCCCn1cc(C(=O)C(F)(F)F)nn1
InChIInChI=1S/C10H14F3N3O/c1-2-3-4-5-6-16-7-8(14-15-16)9(17)10(11,12)13/h7H,2-6H2,1H3
InChIKeyDCDCGEUEUNTFOH-UHFFFAOYSA-N
XLogP2.60
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.24
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-hexyltriazol-4-yl)ethanone?
The IUPAC name of 2,2,2-trifluoro-1-(1-hexyltriazol-4-yl)ethanone (CID 62580886) is 2,2,2-trifluoro-1-(1-hexyltriazol-4-yl)ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-(1-hexyltriazol-4-yl)ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-(1-hexyltriazol-4-yl)ethanone is CCCCCCn1cc(C(=O)C(F)(F)F)nn1.
What is the InChIKey of 2,2,2-trifluoro-1-(1-hexyltriazol-4-yl)ethanone?
The InChIKey is DCDCGEUEUNTFOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F3N3O/c1-2-3-4-5-6-16-7-8(14-15-16)9(17)10(11,12)13/h7H,2-6H2,1H3.
What are the key properties of 2,2,2-trifluoro-1-(1-hexyltriazol-4-yl)ethanone?
2,2,2-trifluoro-1-(1-hexyltriazol-4-yl)ethanone has a molecular weight of 249.24 g/mol, XLogP of 2.60, 6 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-hexyltriazol-4-yl)ethanone is sourced from PubChem (CID 62580886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).