(2-ethoxy-2-oxoethyl)-trifluoroboranuide

C4H7BF3O2- — CID 42614641

IUPAC(2-ethoxy-2-oxoethyl)-trifluoroboranuide
SMILESCCOC(=O)C[B-](F)(F)F
InChIInChI=1S/C4H7BF3O2/c1-2-10-4(9)3-5(6,7)8/h2-3H2,1H3/q-1
InChIKeySTDFRMHIEWZRIJ-UHFFFAOYSA-N
MW154.90 g/mol
LogP1.40
Rot. Bonds3

About (2-ethoxy-2-oxoethyl)-trifluoroboranuide

(2-ethoxy-2-oxoethyl)-trifluoroboranuide (PubChem CID 42614641) has the molecular formula C4H7BF3O2- and a molecular weight of 154.90 g/mol. Its IUPAC name is (2-ethoxy-2-oxoethyl)-trifluoroboranuide.

Molecular Properties

Compound Name(2-ethoxy-2-oxoethyl)-trifluoroboranuide
PubChem CID42614641
Molecular FormulaC4H7BF3O2-
Molecular Weight154.90 g/mol
Exact Mass155.05
IUPAC Name(2-ethoxy-2-oxoethyl)-trifluoroboranuide
SMILESCCOC(=O)C[B-](F)(F)F
InChIInChI=1S/C4H7BF3O2/c1-2-10-4(9)3-5(6,7)8/h2-3H2,1H3/q-1
InChIKeySTDFRMHIEWZRIJ-UHFFFAOYSA-N
XLogP1.40
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.90
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethyl propanoate;methane
CID 161360642
diethyl propanedioate;titanium
CID 174779178
alumane;ethyl propanoate
CID 174257559
ethyl 2-aminoacetate
CID 45039361
diethyl propanedioate;ethane
CID 123991095
potassium (4-ethoxy-2-methyl-4-oxobutan-2-yl)-trifluoroboranuide
CID 170906969
ethyl propanoate;tin(2+);dichloride
CID 171374953
potassium;diethyl propanedioate;sulfanide
CID 159289328
calcium;ethyl propanoate;hydride
CID 173132885
ethyl (1,2-13C2)butanoate
CID 157463359
ethyl propanoate;titanium(4+);tetrachloride
CID 173205872
CID 172816698
CID 172816698

Frequently Asked Questions

What is the IUPAC name of (2-ethoxy-2-oxoethyl)-trifluoroboranuide?
The IUPAC name of (2-ethoxy-2-oxoethyl)-trifluoroboranuide (CID 42614641) is (2-ethoxy-2-oxoethyl)-trifluoroboranuide.
What is the SMILES notation for (2-ethoxy-2-oxoethyl)-trifluoroboranuide?
The canonical SMILES for (2-ethoxy-2-oxoethyl)-trifluoroboranuide is CCOC(=O)C[B-](F)(F)F.
What is the InChIKey of (2-ethoxy-2-oxoethyl)-trifluoroboranuide?
The InChIKey is STDFRMHIEWZRIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7BF3O2/c1-2-10-4(9)3-5(6,7)8/h2-3H2,1H3/q-1.
What are the key properties of (2-ethoxy-2-oxoethyl)-trifluoroboranuide?
(2-ethoxy-2-oxoethyl)-trifluoroboranuide has a molecular weight of 154.90 g/mol, XLogP of 1.40, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethoxy-2-oxoethyl)-trifluoroboranuide is sourced from PubChem (CID 42614641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).