3-methoxy-4-[[4-(trifluoromethyl)phenyl]methylamino]cyclobut-3-ene-1,2-dione

C13H10F3NO3 — CID 146026324

IUPAC3-methoxy-4-[[4-(trifluoromethyl)phenyl]methylamino]cyclobut-3-ene-1,2-dione
SMILESCOc1c(NCc2ccc(C(F)(F)F)cc2)c(=O)c1=O
InChIInChI=1S/C13H10F3NO3/c1-20-12-9(10(18)11(12)19)17-6-7-2-4-8(5-3-7)13(14,15)16/h2-5,17H,6H2,1H3
InChIKeyCWUZBGOSBDNADC-UHFFFAOYSA-N
MW285.22 g/mol
LogP1.92
Rot. Bonds4

About 3-methoxy-4-[[4-(trifluoromethyl)phenyl]methylamino]cyclobut-3-ene-1,2-dione

3-methoxy-4-[[4-(trifluoromethyl)phenyl]methylamino]cyclobut-3-ene-1,2-dione (PubChem CID 146026324) has the molecular formula C13H10F3NO3 and a molecular weight of 285.22 g/mol. Its IUPAC name is 3-methoxy-4-[[4-(trifluoromethyl)phenyl]methylamino]cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-methoxy-4-[[4-(trifluoromethyl)phenyl]methylamino]cyclobut-3-ene-1,2-dione
PubChem CID146026324
Molecular FormulaC13H10F3NO3
Molecular Weight285.22 g/mol
Exact Mass285.06
IUPAC Name3-methoxy-4-[[4-(trifluoromethyl)phenyl]methylamino]cyclobut-3-ene-1,2-dione
SMILESCOc1c(NCc2ccc(C(F)(F)F)cc2)c(=O)c1=O
InChIInChI=1S/C13H10F3NO3/c1-20-12-9(10(18)11(12)19)17-6-7-2-4-8(5-3-7)13(14,15)16/h2-5,17H,6H2,1H3
InChIKeyCWUZBGOSBDNADC-UHFFFAOYSA-N
XLogP1.92
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.22
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-methoxy-4-[[4-(trifluoromethyl)phenyl]methylamino]cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-methoxy-4-[[4-(trifluoromethyl)phenyl]methylamino]cyclobut-3-ene-1,2-dione (CID 146026324) is 3-methoxy-4-[[4-(trifluoromethyl)phenyl]methylamino]cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-methoxy-4-[[4-(trifluoromethyl)phenyl]methylamino]cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-methoxy-4-[[4-(trifluoromethyl)phenyl]methylamino]cyclobut-3-ene-1,2-dione is COc1c(NCc2ccc(C(F)(F)F)cc2)c(=O)c1=O.
What is the InChIKey of 3-methoxy-4-[[4-(trifluoromethyl)phenyl]methylamino]cyclobut-3-ene-1,2-dione?
The InChIKey is CWUZBGOSBDNADC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F3NO3/c1-20-12-9(10(18)11(12)19)17-6-7-2-4-8(5-3-7)13(14,15)16/h2-5,17H,6H2,1H3.
What are the key properties of 3-methoxy-4-[[4-(trifluoromethyl)phenyl]methylamino]cyclobut-3-ene-1,2-dione?
3-methoxy-4-[[4-(trifluoromethyl)phenyl]methylamino]cyclobut-3-ene-1,2-dione has a molecular weight of 285.22 g/mol, XLogP of 1.92, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-[[4-(trifluoromethyl)phenyl]methylamino]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 146026324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).