(2,2,2-trifluoroacetyl) 2-hydroxypropanoate

C5H5F3O4 — CID 174789042

IUPAC(2,2,2-trifluoroacetyl) 2-hydroxypropanoate
SMILESCC(O)C(=O)OC(=O)C(F)(F)F
InChIInChI=1S/C5H5F3O4/c1-2(9)3(10)12-4(11)5(6,7)8/h2,9H,1H3
InChIKeyIHUNYZHWINBNTC-UHFFFAOYSA-N
MW186.08 g/mol
LogP-0.00
Rot. Bonds1

About (2,2,2-trifluoroacetyl) 2-hydroxypropanoate

(2,2,2-trifluoroacetyl) 2-hydroxypropanoate (PubChem CID 174789042) has the molecular formula C5H5F3O4 and a molecular weight of 186.08 g/mol. Its IUPAC name is (2,2,2-trifluoroacetyl) 2-hydroxypropanoate.

Molecular Properties

Compound Name(2,2,2-trifluoroacetyl) 2-hydroxypropanoate
PubChem CID174789042
Molecular FormulaC5H5F3O4
Molecular Weight186.08 g/mol
Exact Mass186.01
IUPAC Name(2,2,2-trifluoroacetyl) 2-hydroxypropanoate
SMILESCC(O)C(=O)OC(=O)C(F)(F)F
InChIInChI=1S/C5H5F3O4/c1-2(9)3(10)12-4(11)5(6,7)8/h2,9H,1H3
InChIKeyIHUNYZHWINBNTC-UHFFFAOYSA-N
XLogP-0.00
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.08
LogP ≤ 5-0.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

calcium;alumane;hydride;2-hydroxypropanoyl 2-hydroxypropanoate
CID 173336900
2-hydroxypropanoyl 2-hydroxy-2,3,3-trimethylbutanoate
CID 91039088
acetyl 2,2,2-trifluoroacetate;copper
CID 174842973
cyclohexane;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate
CID 175538194
(2,2,2-trifluoroacetyl) 2-ethyl-3,3-dimethylbutanoate
CID 174871940
tri(propan-2-yl)-(2,2,2-trifluoroacetyl)oxyphosphanium
CID 57090971
acetic acid;acetyl 2,2,2-trifluoroacetate
CID 175408776
calcium;carboxy 2-hydroxypropanoate;hydride
CID 174466571
(2,2,2-trifluoroacetyl) 2-bromopentanoate
CID 91085670
1-ethoxy-2,2,2-trifluoroethanol;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate
CID 89287670
dichloromethane;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate
CID 23148895
aminomethyl 2,2,2-trifluoroacetate
CID 59001854

Frequently Asked Questions

What is the IUPAC name of (2,2,2-trifluoroacetyl) 2-hydroxypropanoate?
The IUPAC name of (2,2,2-trifluoroacetyl) 2-hydroxypropanoate (CID 174789042) is (2,2,2-trifluoroacetyl) 2-hydroxypropanoate.
What is the SMILES notation for (2,2,2-trifluoroacetyl) 2-hydroxypropanoate?
The canonical SMILES for (2,2,2-trifluoroacetyl) 2-hydroxypropanoate is CC(O)C(=O)OC(=O)C(F)(F)F.
What is the InChIKey of (2,2,2-trifluoroacetyl) 2-hydroxypropanoate?
The InChIKey is IHUNYZHWINBNTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5F3O4/c1-2(9)3(10)12-4(11)5(6,7)8/h2,9H,1H3.
What are the key properties of (2,2,2-trifluoroacetyl) 2-hydroxypropanoate?
(2,2,2-trifluoroacetyl) 2-hydroxypropanoate has a molecular weight of 186.08 g/mol, XLogP of -0.00, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2,2-trifluoroacetyl) 2-hydroxypropanoate is sourced from PubChem (CID 174789042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).