3-(2,2,2-trifluoroethylamino)cyclobut-3-ene-1,2-dione

C6H4F3NO2 — CID 91567026

IUPAC3-(2,2,2-trifluoroethylamino)cyclobut-3-ene-1,2-dione
SMILESO=c1cc(NCC(F)(F)F)c1=O
InChIInChI=1S/C6H4F3NO2/c7-6(8,9)2-10-3-1-4(11)5(3)12/h1,10H,2H2
InChIKeyHRAOSQUFNFSVOS-UHFFFAOYSA-N
MW179.10 g/mol
LogP0.26
Rot. Bonds2

About 3-(2,2,2-trifluoroethylamino)cyclobut-3-ene-1,2-dione

3-(2,2,2-trifluoroethylamino)cyclobut-3-ene-1,2-dione (PubChem CID 91567026) has the molecular formula C6H4F3NO2 and a molecular weight of 179.10 g/mol. Its IUPAC name is 3-(2,2,2-trifluoroethylamino)cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-(2,2,2-trifluoroethylamino)cyclobut-3-ene-1,2-dione
PubChem CID91567026
Molecular FormulaC6H4F3NO2
Molecular Weight179.10 g/mol
Exact Mass179.02
IUPAC Name3-(2,2,2-trifluoroethylamino)cyclobut-3-ene-1,2-dione
SMILESO=c1cc(NCC(F)(F)F)c1=O
InChIInChI=1S/C6H4F3NO2/c7-6(8,9)2-10-3-1-4(11)5(3)12/h1,10H,2H2
InChIKeyHRAOSQUFNFSVOS-UHFFFAOYSA-N
XLogP0.26
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.10
LogP ≤ 50.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2,2,2-trifluoroethylamino)cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-(2,2,2-trifluoroethylamino)cyclobut-3-ene-1,2-dione (CID 91567026) is 3-(2,2,2-trifluoroethylamino)cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-(2,2,2-trifluoroethylamino)cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-(2,2,2-trifluoroethylamino)cyclobut-3-ene-1,2-dione is O=c1cc(NCC(F)(F)F)c1=O.
What is the InChIKey of 3-(2,2,2-trifluoroethylamino)cyclobut-3-ene-1,2-dione?
The InChIKey is HRAOSQUFNFSVOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4F3NO2/c7-6(8,9)2-10-3-1-4(11)5(3)12/h1,10H,2H2.
What are the key properties of 3-(2,2,2-trifluoroethylamino)cyclobut-3-ene-1,2-dione?
3-(2,2,2-trifluoroethylamino)cyclobut-3-ene-1,2-dione has a molecular weight of 179.10 g/mol, XLogP of 0.26, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2,2-trifluoroethylamino)cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 91567026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).