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

C6H6F3NO3 — CID 27817702

IUPAC2-[[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]azaniumyl]acetate
SMILESO=C([O-])C[NH2+]/C=C/C(=O)C(F)(F)F
InChIInChI=1S/C6H6F3NO3/c7-6(8,9)4(11)1-2-10-3-5(12)13/h1-2,10H,3H2,(H,12,13)/b2-1+
InChIKeyCHXMDRXCQNPHKM-OWOJBTEDSA-N
MW197.11 g/mol
LogP-2.06
Rot. Bonds4

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

2-[[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]azaniumyl]acetate (PubChem CID 27817702) has the molecular formula C6H6F3NO3 and a molecular weight of 197.11 g/mol. Its IUPAC name is 2-[[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]azaniumyl]acetate.

Molecular Properties

Compound Name2-[[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]azaniumyl]acetate
PubChem CID27817702
Molecular FormulaC6H6F3NO3
Molecular Weight197.11 g/mol
Exact Mass197.03
IUPAC Name2-[[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]azaniumyl]acetate
SMILESO=C([O-])C[NH2+]/C=C/C(=O)C(F)(F)F
InChIInChI=1S/C6H6F3NO3/c7-6(8,9)4(11)1-2-10-3-5(12)13/h1-2,10H,3H2,(H,12,13)/b2-1+
InChIKeyCHXMDRXCQNPHKM-OWOJBTEDSA-N
XLogP-2.06
TPSA73.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.11
LogP ≤ 5-2.06
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-[[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]azaniumyl]acetate?
The IUPAC name of 2-[[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]azaniumyl]acetate (CID 27817702) is 2-[[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]azaniumyl]acetate.
What is the SMILES notation for 2-[[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]azaniumyl]acetate?
The canonical SMILES for 2-[[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]azaniumyl]acetate is O=C([O-])C[NH2+]/C=C/C(=O)C(F)(F)F.
What is the InChIKey of 2-[[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]azaniumyl]acetate?
The InChIKey is CHXMDRXCQNPHKM-OWOJBTEDSA-N. The full InChI is InChI=1S/C6H6F3NO3/c7-6(8,9)4(11)1-2-10-3-5(12)13/h1-2,10H,3H2,(H,12,13)/b2-1+.
What are the key properties of 2-[[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]azaniumyl]acetate?
2-[[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]azaniumyl]acetate has a molecular weight of 197.11 g/mol, XLogP of -2.06, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]azaniumyl]acetate is sourced from PubChem (CID 27817702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).