2-(3,5-dioxomorpholin-4-yl)-3,3,3-trifluoro-2-methylpropanoic acid

C8H8F3NO5 — CID 79793423

IUPAC2-(3,5-dioxomorpholin-4-yl)-3,3,3-trifluoro-2-methylpropanoic acid
SMILESCC(C(=O)O)(N1C(=O)COCC1=O)C(F)(F)F
InChIInChI=1S/C8H8F3NO5/c1-7(6(15)16,8(9,10)11)12-4(13)2-17-3-5(12)14/h2-3H2,1H3,(H,15,16)
InChIKeySWWHMLBFGHZJSW-UHFFFAOYSA-N
MW255.15 g/mol
LogP-0.22
Rot. Bonds2

About 2-(3,5-dioxomorpholin-4-yl)-3,3,3-trifluoro-2-methylpropanoic acid

2-(3,5-dioxomorpholin-4-yl)-3,3,3-trifluoro-2-methylpropanoic acid (PubChem CID 79793423) has the molecular formula C8H8F3NO5 and a molecular weight of 255.15 g/mol. Its IUPAC name is 2-(3,5-dioxomorpholin-4-yl)-3,3,3-trifluoro-2-methylpropanoic acid.

Molecular Properties

Compound Name2-(3,5-dioxomorpholin-4-yl)-3,3,3-trifluoro-2-methylpropanoic acid
PubChem CID79793423
Molecular FormulaC8H8F3NO5
Molecular Weight255.15 g/mol
Exact Mass255.04
IUPAC Name2-(3,5-dioxomorpholin-4-yl)-3,3,3-trifluoro-2-methylpropanoic acid
SMILESCC(C(=O)O)(N1C(=O)COCC1=O)C(F)(F)F
InChIInChI=1S/C8H8F3NO5/c1-7(6(15)16,8(9,10)11)12-4(13)2-17-3-5(12)14/h2-3H2,1H3,(H,15,16)
InChIKeySWWHMLBFGHZJSW-UHFFFAOYSA-N
XLogP-0.22
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.15
LogP ≤ 5-0.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dioxomorpholin-4-yl)-3,3,3-trifluoro-2-methylpropanoic acid?
The IUPAC name of 2-(3,5-dioxomorpholin-4-yl)-3,3,3-trifluoro-2-methylpropanoic acid (CID 79793423) is 2-(3,5-dioxomorpholin-4-yl)-3,3,3-trifluoro-2-methylpropanoic acid.
What is the SMILES notation for 2-(3,5-dioxomorpholin-4-yl)-3,3,3-trifluoro-2-methylpropanoic acid?
The canonical SMILES for 2-(3,5-dioxomorpholin-4-yl)-3,3,3-trifluoro-2-methylpropanoic acid is CC(C(=O)O)(N1C(=O)COCC1=O)C(F)(F)F.
What is the InChIKey of 2-(3,5-dioxomorpholin-4-yl)-3,3,3-trifluoro-2-methylpropanoic acid?
The InChIKey is SWWHMLBFGHZJSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F3NO5/c1-7(6(15)16,8(9,10)11)12-4(13)2-17-3-5(12)14/h2-3H2,1H3,(H,15,16).
What are the key properties of 2-(3,5-dioxomorpholin-4-yl)-3,3,3-trifluoro-2-methylpropanoic acid?
2-(3,5-dioxomorpholin-4-yl)-3,3,3-trifluoro-2-methylpropanoic acid has a molecular weight of 255.15 g/mol, XLogP of -0.22, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dioxomorpholin-4-yl)-3,3,3-trifluoro-2-methylpropanoic acid is sourced from PubChem (CID 79793423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).