3-oxopropanoic acid;bis(2,2,2-trifluoroacetic acid)

C7H6F6O7 — CID 175843961

IUPAC3-oxopropanoic acid;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=CCC(=O)O
InChIInChI=1S/C3H4O3.2C2HF3O2/c4-2-1-3(5)6;2*3-2(4,5)1(6)7/h2H,1H2,(H,5,6);2*(H,6,7)
InChIKeyMRMGWDOBLFDSKO-UHFFFAOYSA-N
MW316.11 g/mol
LogP0.93
Rot. Bonds2

About 3-oxopropanoic acid;bis(2,2,2-trifluoroacetic acid)

3-oxopropanoic acid;bis(2,2,2-trifluoroacetic acid) (PubChem CID 175843961) has the molecular formula C7H6F6O7 and a molecular weight of 316.11 g/mol. Its IUPAC name is 3-oxopropanoic acid;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name3-oxopropanoic acid;bis(2,2,2-trifluoroacetic acid)
PubChem CID175843961
Molecular FormulaC7H6F6O7
Molecular Weight316.11 g/mol
Exact Mass316.00
IUPAC Name3-oxopropanoic acid;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=CCC(=O)O
InChIInChI=1S/C3H4O3.2C2HF3O2/c4-2-1-3(5)6;2*3-2(4,5)1(6)7/h2H,1H2,(H,5,6);2*(H,6,7)
InChIKeyMRMGWDOBLFDSKO-UHFFFAOYSA-N
XLogP0.93
TPSA128.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.11
LogP ≤ 50.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-oxopropanoic acid;hydrochloride
CID 172858364
2-aminoacetaldehyde;2,2,2-trifluoroacetic acid
CID 171923069
azane;formic acid;2,2,2-trifluoroacetic acid
CID 174575097
3-oxoheptanal;2,2,2-trifluoroacetic acid
CID 118916726
2,2,2-trifluoroacetic acid;trihydrofluoride
CID 171927516
erbium;tris(2,2,2-trifluoroacetic acid)
CID 118855690
azane;tris(2,2,2-trifluoroacetic acid)
CID 175976837
azane;pentakis(2,2,2-trifluoroacetic acid)
CID 174693543
CID 85392225
CID 85392225
sulfanium 2,2,2-trifluoroacetic acid
CID 158048002
ethylazanide;2,2,2-trifluoroacetic acid
CID 158033320
3-methylbutanal;2,2,2-trifluoroacetic acid
CID 175965377

Frequently Asked Questions

What is the IUPAC name of 3-oxopropanoic acid;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 3-oxopropanoic acid;bis(2,2,2-trifluoroacetic acid) (CID 175843961) is 3-oxopropanoic acid;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 3-oxopropanoic acid;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 3-oxopropanoic acid;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=CCC(=O)O.
What is the InChIKey of 3-oxopropanoic acid;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is MRMGWDOBLFDSKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H4O3.2C2HF3O2/c4-2-1-3(5)6;2*3-2(4,5)1(6)7/h2H,1H2,(H,5,6);2*(H,6,7).
What are the key properties of 3-oxopropanoic acid;bis(2,2,2-trifluoroacetic acid)?
3-oxopropanoic acid;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 316.11 g/mol, XLogP of 0.93, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxopropanoic acid;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 175843961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).