2-oxoethyl acetate;2,2,2-trifluoroacetic acid

C6H7F3O5 — CID 175761615

IUPAC2-oxoethyl acetate;2,2,2-trifluoroacetic acid
SMILESCC(=O)OCC=O.O=C(O)C(F)(F)F
InChIInChI=1S/C4H6O3.C2HF3O2/c1-4(6)7-3-2-5;3-2(4,5)1(6)7/h2H,3H2,1H3;(H,6,7)
InChIKeyVOEPIORRIFQYOY-UHFFFAOYSA-N
MW216.11 g/mol
LogP0.38
Rot. Bonds2

About 2-oxoethyl acetate;2,2,2-trifluoroacetic acid

2-oxoethyl acetate;2,2,2-trifluoroacetic acid (PubChem CID 175761615) has the molecular formula C6H7F3O5 and a molecular weight of 216.11 g/mol. Its IUPAC name is 2-oxoethyl acetate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-oxoethyl acetate;2,2,2-trifluoroacetic acid
PubChem CID175761615
Molecular FormulaC6H7F3O5
Molecular Weight216.11 g/mol
Exact Mass216.02
IUPAC Name2-oxoethyl acetate;2,2,2-trifluoroacetic acid
SMILESCC(=O)OCC=O.O=C(O)C(F)(F)F
InChIInChI=1S/C4H6O3.C2HF3O2/c1-4(6)7-3-2-5;3-2(4,5)1(6)7/h2H,3H2,1H3;(H,6,7)
InChIKeyVOEPIORRIFQYOY-UHFFFAOYSA-N
XLogP0.38
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.11
LogP ≤ 50.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-aminoacetaldehyde;2,2,2-trifluoroacetic acid
CID 171923069
acetic acid;formic acid;2,2,2-trifluoroacetic acid
CID 162535427
acetic acid;bis(2,2,2-trifluoroacetic acid)
CID 87799840
bis(propan-2-one);2,2,2-trifluoroacetic acid
CID 175331855
acetic acid;tris(2,2,2-trifluoroacetic acid)
CID 175705665
3-oxopropanoic acid;bis(2,2,2-trifluoroacetic acid)
CID 175843961
2-oxoethyl 2-oxopropanoate
CID 87383810
3-methylbutanal;2,2,2-trifluoroacetic acid
CID 175965377
pentane-2,4-dione;2,2,2-trifluoroacetic acid
CID 161201748
ethane-1,2-diamine;2,2,2-trifluoroacetic acid
CID 87485820
azane;formic acid;2,2,2-trifluoroacetic acid
CID 174575097
3-methylbut-2-enyl acetate
CID 87304509

Frequently Asked Questions

What is the IUPAC name of 2-oxoethyl acetate;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-oxoethyl acetate;2,2,2-trifluoroacetic acid (CID 175761615) is 2-oxoethyl acetate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-oxoethyl acetate;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-oxoethyl acetate;2,2,2-trifluoroacetic acid is CC(=O)OCC=O.O=C(O)C(F)(F)F.
What is the InChIKey of 2-oxoethyl acetate;2,2,2-trifluoroacetic acid?
The InChIKey is VOEPIORRIFQYOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6O3.C2HF3O2/c1-4(6)7-3-2-5;3-2(4,5)1(6)7/h2H,3H2,1H3;(H,6,7).
What are the key properties of 2-oxoethyl acetate;2,2,2-trifluoroacetic acid?
2-oxoethyl acetate;2,2,2-trifluoroacetic acid has a molecular weight of 216.11 g/mol, XLogP of 0.38, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxoethyl acetate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175761615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).