[1-(2-ethoxy-2-oxoethyl)triazol-4-yl]-trifluoroboranuide

C6H8BF3N3O2- — CID 71763509

IUPAC[1-(2-ethoxy-2-oxoethyl)triazol-4-yl]-trifluoroboranuide
SMILESCCOC(=O)Cn1cc([B-](F)(F)F)nn1
InChIInChI=1S/C6H8BF3N3O2/c1-2-15-6(14)4-13-3-5(11-12-13)7(8,9)10/h3H,2,4H2,1H3/q-1
InChIKeyODEVQMXVQXBSLC-UHFFFAOYSA-N
MW221.95 g/mol
LogP-0.10
Rot. Bonds4

About [1-(2-ethoxy-2-oxoethyl)triazol-4-yl]-trifluoroboranuide

[1-(2-ethoxy-2-oxoethyl)triazol-4-yl]-trifluoroboranuide (PubChem CID 71763509) has the molecular formula C6H8BF3N3O2- and a molecular weight of 221.95 g/mol. Its IUPAC name is [1-(2-ethoxy-2-oxoethyl)triazol-4-yl]-trifluoroboranuide.

Molecular Properties

Compound Name[1-(2-ethoxy-2-oxoethyl)triazol-4-yl]-trifluoroboranuide
PubChem CID71763509
Molecular FormulaC6H8BF3N3O2-
Molecular Weight221.95 g/mol
Exact Mass222.07
IUPAC Name[1-(2-ethoxy-2-oxoethyl)triazol-4-yl]-trifluoroboranuide
SMILESCCOC(=O)Cn1cc([B-](F)(F)F)nn1
InChIInChI=1S/C6H8BF3N3O2/c1-2-15-6(14)4-13-3-5(11-12-13)7(8,9)10/h3H,2,4H2,1H3/q-1
InChIKeyODEVQMXVQXBSLC-UHFFFAOYSA-N
XLogP-0.10
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.95
LogP ≤ 5-0.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-(2-ethoxy-2-oxoethyl)triazol-4-yl]-trifluoroboranuide?
The IUPAC name of [1-(2-ethoxy-2-oxoethyl)triazol-4-yl]-trifluoroboranuide (CID 71763509) is [1-(2-ethoxy-2-oxoethyl)triazol-4-yl]-trifluoroboranuide.
What is the SMILES notation for [1-(2-ethoxy-2-oxoethyl)triazol-4-yl]-trifluoroboranuide?
The canonical SMILES for [1-(2-ethoxy-2-oxoethyl)triazol-4-yl]-trifluoroboranuide is CCOC(=O)Cn1cc([B-](F)(F)F)nn1.
What is the InChIKey of [1-(2-ethoxy-2-oxoethyl)triazol-4-yl]-trifluoroboranuide?
The InChIKey is ODEVQMXVQXBSLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8BF3N3O2/c1-2-15-6(14)4-13-3-5(11-12-13)7(8,9)10/h3H,2,4H2,1H3/q-1.
What are the key properties of [1-(2-ethoxy-2-oxoethyl)triazol-4-yl]-trifluoroboranuide?
[1-(2-ethoxy-2-oxoethyl)triazol-4-yl]-trifluoroboranuide has a molecular weight of 221.95 g/mol, XLogP of -0.10, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-ethoxy-2-oxoethyl)triazol-4-yl]-trifluoroboranuide is sourced from PubChem (CID 71763509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).