2-[methyl-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]azaniumyl]acetate

C7H8F3NO3 — CID 32615490

IUPAC2-[methyl-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]azaniumyl]acetate
SMILESC[NH+](/C=C/C(=O)C(F)(F)F)CC(=O)[O-]
InChIInChI=1S/C7H8F3NO3/c1-11(4-6(13)14)3-2-5(12)7(8,9)10/h2-3H,4H2,1H3,(H,13,14)/b3-2+
InChIKeyTUYPOXNCIQCJKQ-NSCUHMNNSA-N
MW211.14 g/mol
LogP-2.10
Rot. Bonds4

About 2-[methyl-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]azaniumyl]acetate

2-[methyl-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]azaniumyl]acetate (PubChem CID 32615490) has the molecular formula C7H8F3NO3 and a molecular weight of 211.14 g/mol. Its IUPAC name is 2-[methyl-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]azaniumyl]acetate.

Molecular Properties

Compound Name2-[methyl-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]azaniumyl]acetate
PubChem CID32615490
Molecular FormulaC7H8F3NO3
Molecular Weight211.14 g/mol
Exact Mass211.05
IUPAC Name2-[methyl-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]azaniumyl]acetate
SMILESC[NH+](/C=C/C(=O)C(F)(F)F)CC(=O)[O-]
InChIInChI=1S/C7H8F3NO3/c1-11(4-6(13)14)3-2-5(12)7(8,9)10/h2-3H,4H2,1H3,(H,13,14)/b3-2+
InChIKeyTUYPOXNCIQCJKQ-NSCUHMNNSA-N
XLogP-2.10
TPSA61.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.14
LogP ≤ 5-2.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]azaniumyl]acetate?
The IUPAC name of 2-[methyl-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]azaniumyl]acetate (CID 32615490) is 2-[methyl-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]azaniumyl]acetate.
What is the SMILES notation for 2-[methyl-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]azaniumyl]acetate?
The canonical SMILES for 2-[methyl-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]azaniumyl]acetate is C[NH+](/C=C/C(=O)C(F)(F)F)CC(=O)[O-].
What is the InChIKey of 2-[methyl-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]azaniumyl]acetate?
The InChIKey is TUYPOXNCIQCJKQ-NSCUHMNNSA-N. The full InChI is InChI=1S/C7H8F3NO3/c1-11(4-6(13)14)3-2-5(12)7(8,9)10/h2-3H,4H2,1H3,(H,13,14)/b3-2+.
What are the key properties of 2-[methyl-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]azaniumyl]acetate?
2-[methyl-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]azaniumyl]acetate has a molecular weight of 211.14 g/mol, XLogP of -2.10, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]azaniumyl]acetate is sourced from PubChem (CID 32615490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).