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

C7H6F3NO2 — CID 175691564

IUPAC3-(3,3,3-trifluoropropylamino)cyclobut-3-ene-1,2-dione
SMILESO=c1cc(NCCC(F)(F)F)c1=O
InChIInChI=1S/C7H6F3NO2/c8-7(9,10)1-2-11-4-3-5(12)6(4)13/h3,11H,1-2H2
InChIKeyHWUXUNOOIXLHCB-UHFFFAOYSA-N
MW193.12 g/mol
LogP0.65
Rot. Bonds3

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

3-(3,3,3-trifluoropropylamino)cyclobut-3-ene-1,2-dione (PubChem CID 175691564) has the molecular formula C7H6F3NO2 and a molecular weight of 193.12 g/mol. Its IUPAC name is 3-(3,3,3-trifluoropropylamino)cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-(3,3,3-trifluoropropylamino)cyclobut-3-ene-1,2-dione
PubChem CID175691564
Molecular FormulaC7H6F3NO2
Molecular Weight193.12 g/mol
Exact Mass193.04
IUPAC Name3-(3,3,3-trifluoropropylamino)cyclobut-3-ene-1,2-dione
SMILESO=c1cc(NCCC(F)(F)F)c1=O
InChIInChI=1S/C7H6F3NO2/c8-7(9,10)1-2-11-4-3-5(12)6(4)13/h3,11H,1-2H2
InChIKeyHWUXUNOOIXLHCB-UHFFFAOYSA-N
XLogP0.65
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.12
LogP ≤ 50.65
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-(3,3,3-trifluoropropylamino)cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-(3,3,3-trifluoropropylamino)cyclobut-3-ene-1,2-dione (CID 175691564) is 3-(3,3,3-trifluoropropylamino)cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-(3,3,3-trifluoropropylamino)cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-(3,3,3-trifluoropropylamino)cyclobut-3-ene-1,2-dione is O=c1cc(NCCC(F)(F)F)c1=O.
What is the InChIKey of 3-(3,3,3-trifluoropropylamino)cyclobut-3-ene-1,2-dione?
The InChIKey is HWUXUNOOIXLHCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6F3NO2/c8-7(9,10)1-2-11-4-3-5(12)6(4)13/h3,11H,1-2H2.
What are the key properties of 3-(3,3,3-trifluoropropylamino)cyclobut-3-ene-1,2-dione?
3-(3,3,3-trifluoropropylamino)cyclobut-3-ene-1,2-dione has a molecular weight of 193.12 g/mol, XLogP of 0.65, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,3,3-trifluoropropylamino)cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 175691564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).