ethyl formate;trifluoroborane

C3H6BF3O2 — CID 88614500

IUPACethyl formate;trifluoroborane
SMILESCCOC=O.FB(F)F
InChIInChI=1S/C3H6O2.BF3/c1-2-5-3-4;2-1(3)4/h3H,2H2,1H3;
InChIKeyFCJTYFZHJUAZRX-UHFFFAOYSA-N
MW141.89 g/mol
LogP1.06
Rot. Bonds2

About ethyl formate;trifluoroborane

ethyl formate;trifluoroborane (PubChem CID 88614500) has the molecular formula C3H6BF3O2 and a molecular weight of 141.89 g/mol. Its IUPAC name is ethyl formate;trifluoroborane.

Molecular Properties

Compound Nameethyl formate;trifluoroborane
PubChem CID88614500
Molecular FormulaC3H6BF3O2
Molecular Weight141.89 g/mol
Exact Mass142.04
IUPAC Nameethyl formate;trifluoroborane
SMILESCCOC=O.FB(F)F
InChIInChI=1S/C3H6O2.BF3/c1-2-5-3-4;2-1(3)4/h3H,2H2,1H3;
InChIKeyFCJTYFZHJUAZRX-UHFFFAOYSA-N
XLogP1.06
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.89
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl formate;trifluoroborane?
The IUPAC name of ethyl formate;trifluoroborane (CID 88614500) is ethyl formate;trifluoroborane.
What is the SMILES notation for ethyl formate;trifluoroborane?
The canonical SMILES for ethyl formate;trifluoroborane is CCOC=O.FB(F)F.
What is the InChIKey of ethyl formate;trifluoroborane?
The InChIKey is FCJTYFZHJUAZRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H6O2.BF3/c1-2-5-3-4;2-1(3)4/h3H,2H2,1H3;.
What are the key properties of ethyl formate;trifluoroborane?
ethyl formate;trifluoroborane has a molecular weight of 141.89 g/mol, XLogP of 1.06, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl formate;trifluoroborane is sourced from PubChem (CID 88614500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).