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

C8H10F3N3O2 — CID 62580341

IUPAC1-[1-(2-ethoxyethyl)triazol-4-yl]-2,2,2-trifluoroethanone
SMILESCCOCCn1cc(C(=O)C(F)(F)F)nn1
InChIInChI=1S/C8H10F3N3O2/c1-2-16-4-3-14-5-6(12-13-14)7(15)8(9,10)11/h5H,2-4H2,1H3
InChIKeyVCNPMDCUVFEUCR-UHFFFAOYSA-N
MW237.18 g/mol
LogP1.06
Rot. Bonds5

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

1-[1-(2-ethoxyethyl)triazol-4-yl]-2,2,2-trifluoroethanone (PubChem CID 62580341) has the molecular formula C8H10F3N3O2 and a molecular weight of 237.18 g/mol. Its IUPAC name is 1-[1-(2-ethoxyethyl)triazol-4-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[1-(2-ethoxyethyl)triazol-4-yl]-2,2,2-trifluoroethanone
PubChem CID62580341
Molecular FormulaC8H10F3N3O2
Molecular Weight237.18 g/mol
Exact Mass237.07
IUPAC Name1-[1-(2-ethoxyethyl)triazol-4-yl]-2,2,2-trifluoroethanone
SMILESCCOCCn1cc(C(=O)C(F)(F)F)nn1
InChIInChI=1S/C8H10F3N3O2/c1-2-16-4-3-14-5-6(12-13-14)7(15)8(9,10)11/h5H,2-4H2,1H3
InChIKeyVCNPMDCUVFEUCR-UHFFFAOYSA-N
XLogP1.06
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.18
LogP ≤ 51.06
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 1-[1-(2-ethoxyethyl)triazol-4-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[1-(2-ethoxyethyl)triazol-4-yl]-2,2,2-trifluoroethanone (CID 62580341) is 1-[1-(2-ethoxyethyl)triazol-4-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[1-(2-ethoxyethyl)triazol-4-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[1-(2-ethoxyethyl)triazol-4-yl]-2,2,2-trifluoroethanone is CCOCCn1cc(C(=O)C(F)(F)F)nn1.
What is the InChIKey of 1-[1-(2-ethoxyethyl)triazol-4-yl]-2,2,2-trifluoroethanone?
The InChIKey is VCNPMDCUVFEUCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10F3N3O2/c1-2-16-4-3-14-5-6(12-13-14)7(15)8(9,10)11/h5H,2-4H2,1H3.
What are the key properties of 1-[1-(2-ethoxyethyl)triazol-4-yl]-2,2,2-trifluoroethanone?
1-[1-(2-ethoxyethyl)triazol-4-yl]-2,2,2-trifluoroethanone has a molecular weight of 237.18 g/mol, XLogP of 1.06, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-ethoxyethyl)triazol-4-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 62580341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).