3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoic acid

C8H10F3NO4 — CID 151912976

IUPAC3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoic acid
SMILESCC(C)(C)OC(=O)N=C(C(=O)O)C(F)(F)F
InChIInChI=1S/C8H10F3NO4/c1-7(2,3)16-6(15)12-4(5(13)14)8(9,10)11/h1-3H3,(H,13,14)
InChIKeySVEBSDJJXSXIBL-UHFFFAOYSA-N
MW241.16 g/mol
LogP2.01
Rot. Bonds1

About 3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoic acid

3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoic acid (PubChem CID 151912976) has the molecular formula C8H10F3NO4 and a molecular weight of 241.16 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoic acid
PubChem CID151912976
Molecular FormulaC8H10F3NO4
Molecular Weight241.16 g/mol
Exact Mass241.06
IUPAC Name3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoic acid
SMILESCC(C)(C)OC(=O)N=C(C(=O)O)C(F)(F)F
InChIInChI=1S/C8H10F3NO4/c1-7(2,3)16-6(15)12-4(5(13)14)8(9,10)11/h1-3H3,(H,13,14)
InChIKeySVEBSDJJXSXIBL-UHFFFAOYSA-N
XLogP2.01
TPSA75.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.16
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoic acid?
The IUPAC name of 3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoic acid (CID 151912976) is 3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoic acid?
The canonical SMILES for 3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoic acid is CC(C)(C)OC(=O)N=C(C(=O)O)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoic acid?
The InChIKey is SVEBSDJJXSXIBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10F3NO4/c1-7(2,3)16-6(15)12-4(5(13)14)8(9,10)11/h1-3H3,(H,13,14).
What are the key properties of 3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoic acid?
3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoic acid has a molecular weight of 241.16 g/mol, XLogP of 2.01, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoic acid is sourced from PubChem (CID 151912976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).