3-hydroxy-4-[[2,2,2-trifluoro-1-(5-methylfuran-2-yl)ethyl]amino]cyclobut-3-ene-1,2-dione

C11H8F3NO4 — CID 158807075

IUPAC3-hydroxy-4-[[2,2,2-trifluoro-1-(5-methylfuran-2-yl)ethyl]amino]cyclobut-3-ene-1,2-dione
SMILESCc1ccc(C(Nc2c(O)c(=O)c2=O)C(F)(F)F)o1
InChIInChI=1S/C11H8F3NO4/c1-4-2-3-5(19-4)10(11(12,13)14)15-6-7(16)9(18)8(6)17/h2-3,10,15-16H,1H3
InChIKeyIUEZLSJKOIGEAV-UHFFFAOYSA-N
MW275.18 g/mol
LogP1.61
Rot. Bonds3

About 3-hydroxy-4-[[2,2,2-trifluoro-1-(5-methylfuran-2-yl)ethyl]amino]cyclobut-3-ene-1,2-dione

3-hydroxy-4-[[2,2,2-trifluoro-1-(5-methylfuran-2-yl)ethyl]amino]cyclobut-3-ene-1,2-dione (PubChem CID 158807075) has the molecular formula C11H8F3NO4 and a molecular weight of 275.18 g/mol. Its IUPAC name is 3-hydroxy-4-[[2,2,2-trifluoro-1-(5-methylfuran-2-yl)ethyl]amino]cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-hydroxy-4-[[2,2,2-trifluoro-1-(5-methylfuran-2-yl)ethyl]amino]cyclobut-3-ene-1,2-dione
PubChem CID158807075
Molecular FormulaC11H8F3NO4
Molecular Weight275.18 g/mol
Exact Mass275.04
IUPAC Name3-hydroxy-4-[[2,2,2-trifluoro-1-(5-methylfuran-2-yl)ethyl]amino]cyclobut-3-ene-1,2-dione
SMILESCc1ccc(C(Nc2c(O)c(=O)c2=O)C(F)(F)F)o1
InChIInChI=1S/C11H8F3NO4/c1-4-2-3-5(19-4)10(11(12,13)14)15-6-7(16)9(18)8(6)17/h2-3,10,15-16H,1H3
InChIKeyIUEZLSJKOIGEAV-UHFFFAOYSA-N
XLogP1.61
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.18
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-hydroxy-4-[[2,2,2-trifluoro-1-(5-methylfuran-2-yl)ethyl]amino]cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-hydroxy-4-[[2,2,2-trifluoro-1-(5-methylfuran-2-yl)ethyl]amino]cyclobut-3-ene-1,2-dione (CID 158807075) is 3-hydroxy-4-[[2,2,2-trifluoro-1-(5-methylfuran-2-yl)ethyl]amino]cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-hydroxy-4-[[2,2,2-trifluoro-1-(5-methylfuran-2-yl)ethyl]amino]cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-hydroxy-4-[[2,2,2-trifluoro-1-(5-methylfuran-2-yl)ethyl]amino]cyclobut-3-ene-1,2-dione is Cc1ccc(C(Nc2c(O)c(=O)c2=O)C(F)(F)F)o1.
What is the InChIKey of 3-hydroxy-4-[[2,2,2-trifluoro-1-(5-methylfuran-2-yl)ethyl]amino]cyclobut-3-ene-1,2-dione?
The InChIKey is IUEZLSJKOIGEAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F3NO4/c1-4-2-3-5(19-4)10(11(12,13)14)15-6-7(16)9(18)8(6)17/h2-3,10,15-16H,1H3.
What are the key properties of 3-hydroxy-4-[[2,2,2-trifluoro-1-(5-methylfuran-2-yl)ethyl]amino]cyclobut-3-ene-1,2-dione?
3-hydroxy-4-[[2,2,2-trifluoro-1-(5-methylfuran-2-yl)ethyl]amino]cyclobut-3-ene-1,2-dione has a molecular weight of 275.18 g/mol, XLogP of 1.61, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-[[2,2,2-trifluoro-1-(5-methylfuran-2-yl)ethyl]amino]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 158807075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).