3-methyl-4-(2,2,2-trifluoroethylamino)cyclobut-3-ene-1,2-dione

C7H6F3NO2 — CID 88906655

IUPAC3-methyl-4-(2,2,2-trifluoroethylamino)cyclobut-3-ene-1,2-dione
SMILESCc1c(NCC(F)(F)F)c(=O)c1=O
InChIInChI=1S/C7H6F3NO2/c1-3-4(6(13)5(3)12)11-2-7(8,9)10/h11H,2H2,1H3
InChIKeyNSMSVOQPQOFGCD-UHFFFAOYSA-N
MW193.12 g/mol
LogP0.57
Rot. Bonds2

About 3-methyl-4-(2,2,2-trifluoroethylamino)cyclobut-3-ene-1,2-dione

3-methyl-4-(2,2,2-trifluoroethylamino)cyclobut-3-ene-1,2-dione (PubChem CID 88906655) has the molecular formula C7H6F3NO2 and a molecular weight of 193.12 g/mol. Its IUPAC name is 3-methyl-4-(2,2,2-trifluoroethylamino)cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-methyl-4-(2,2,2-trifluoroethylamino)cyclobut-3-ene-1,2-dione
PubChem CID88906655
Molecular FormulaC7H6F3NO2
Molecular Weight193.12 g/mol
Exact Mass193.04
IUPAC Name3-methyl-4-(2,2,2-trifluoroethylamino)cyclobut-3-ene-1,2-dione
SMILESCc1c(NCC(F)(F)F)c(=O)c1=O
InChIInChI=1S/C7H6F3NO2/c1-3-4(6(13)5(3)12)11-2-7(8,9)10/h11H,2H2,1H3
InChIKeyNSMSVOQPQOFGCD-UHFFFAOYSA-N
XLogP0.57
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.12
LogP ≤ 50.57
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-methyl-4-(2,2,2-trifluoroethylamino)cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-methyl-4-(2,2,2-trifluoroethylamino)cyclobut-3-ene-1,2-dione (CID 88906655) is 3-methyl-4-(2,2,2-trifluoroethylamino)cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-methyl-4-(2,2,2-trifluoroethylamino)cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-methyl-4-(2,2,2-trifluoroethylamino)cyclobut-3-ene-1,2-dione is Cc1c(NCC(F)(F)F)c(=O)c1=O.
What is the InChIKey of 3-methyl-4-(2,2,2-trifluoroethylamino)cyclobut-3-ene-1,2-dione?
The InChIKey is NSMSVOQPQOFGCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6F3NO2/c1-3-4(6(13)5(3)12)11-2-7(8,9)10/h11H,2H2,1H3.
What are the key properties of 3-methyl-4-(2,2,2-trifluoroethylamino)cyclobut-3-ene-1,2-dione?
3-methyl-4-(2,2,2-trifluoroethylamino)cyclobut-3-ene-1,2-dione has a molecular weight of 193.12 g/mol, XLogP of 0.57, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(2,2,2-trifluoroethylamino)cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 88906655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).