2-hydroxy-3-(2,2,2-trifluoroacetyl)oxybutanedioic acid

C6H5F3O7 — CID 174678028

IUPAC2-hydroxy-3-(2,2,2-trifluoroacetyl)oxybutanedioic acid
SMILESO=C(O)C(O)C(OC(=O)C(F)(F)F)C(=O)O
InChIInChI=1S/C6H5F3O7/c7-6(8,9)5(15)16-2(4(13)14)1(10)3(11)12/h1-2,10H,(H,11,12)(H,13,14)
InChIKeyZAQMLODUKLGDHI-UHFFFAOYSA-N
MW246.09 g/mol
LogP-1.01
Rot. Bonds4

About 2-hydroxy-3-(2,2,2-trifluoroacetyl)oxybutanedioic acid

2-hydroxy-3-(2,2,2-trifluoroacetyl)oxybutanedioic acid (PubChem CID 174678028) has the molecular formula C6H5F3O7 and a molecular weight of 246.09 g/mol. Its IUPAC name is 2-hydroxy-3-(2,2,2-trifluoroacetyl)oxybutanedioic acid.

Molecular Properties

Compound Name2-hydroxy-3-(2,2,2-trifluoroacetyl)oxybutanedioic acid
PubChem CID174678028
Molecular FormulaC6H5F3O7
Molecular Weight246.09 g/mol
Exact Mass246.00
IUPAC Name2-hydroxy-3-(2,2,2-trifluoroacetyl)oxybutanedioic acid
SMILESO=C(O)C(O)C(OC(=O)C(F)(F)F)C(=O)O
InChIInChI=1S/C6H5F3O7/c7-6(8,9)5(15)16-2(4(13)14)1(10)3(11)12/h1-2,10H,(H,11,12)(H,13,14)
InChIKeyZAQMLODUKLGDHI-UHFFFAOYSA-N
XLogP-1.01
TPSA121.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.09
LogP ≤ 5-1.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-3-(2,2,2-trifluoroacetyl)oxybutanedioic acid?
The IUPAC name of 2-hydroxy-3-(2,2,2-trifluoroacetyl)oxybutanedioic acid (CID 174678028) is 2-hydroxy-3-(2,2,2-trifluoroacetyl)oxybutanedioic acid.
What is the SMILES notation for 2-hydroxy-3-(2,2,2-trifluoroacetyl)oxybutanedioic acid?
The canonical SMILES for 2-hydroxy-3-(2,2,2-trifluoroacetyl)oxybutanedioic acid is O=C(O)C(O)C(OC(=O)C(F)(F)F)C(=O)O.
What is the InChIKey of 2-hydroxy-3-(2,2,2-trifluoroacetyl)oxybutanedioic acid?
The InChIKey is ZAQMLODUKLGDHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5F3O7/c7-6(8,9)5(15)16-2(4(13)14)1(10)3(11)12/h1-2,10H,(H,11,12)(H,13,14).
What are the key properties of 2-hydroxy-3-(2,2,2-trifluoroacetyl)oxybutanedioic acid?
2-hydroxy-3-(2,2,2-trifluoroacetyl)oxybutanedioic acid has a molecular weight of 246.09 g/mol, XLogP of -1.01, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3-(2,2,2-trifluoroacetyl)oxybutanedioic acid is sourced from PubChem (CID 174678028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).