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

C12H9F3N2O2 — CID 164680866

IUPAC3-(methylamino)-4-[4-(trifluoromethyl)anilino]cyclobut-3-ene-1,2-dione
SMILESCNc1c(Nc2ccc(C(F)(F)F)cc2)c(=O)c1=O
InChIInChI=1S/C12H9F3N2O2/c1-16-8-9(11(19)10(8)18)17-7-4-2-6(3-5-7)12(13,14)15/h2-5,16-17H,1H3
InChIKeyWLYRTAMTHBGNRV-UHFFFAOYSA-N
MW270.21 g/mol
LogP2.09
Rot. Bonds3

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

3-(methylamino)-4-[4-(trifluoromethyl)anilino]cyclobut-3-ene-1,2-dione (PubChem CID 164680866) has the molecular formula C12H9F3N2O2 and a molecular weight of 270.21 g/mol. Its IUPAC name is 3-(methylamino)-4-[4-(trifluoromethyl)anilino]cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-(methylamino)-4-[4-(trifluoromethyl)anilino]cyclobut-3-ene-1,2-dione
PubChem CID164680866
Molecular FormulaC12H9F3N2O2
Molecular Weight270.21 g/mol
Exact Mass270.06
IUPAC Name3-(methylamino)-4-[4-(trifluoromethyl)anilino]cyclobut-3-ene-1,2-dione
SMILESCNc1c(Nc2ccc(C(F)(F)F)cc2)c(=O)c1=O
InChIInChI=1S/C12H9F3N2O2/c1-16-8-9(11(19)10(8)18)17-7-4-2-6(3-5-7)12(13,14)15/h2-5,16-17H,1H3
InChIKeyWLYRTAMTHBGNRV-UHFFFAOYSA-N
XLogP2.09
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.21
LogP ≤ 52.09
H-Bond Donors ≤ 52
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-(methylamino)-4-[4-(trifluoromethyl)anilino]cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-(methylamino)-4-[4-(trifluoromethyl)anilino]cyclobut-3-ene-1,2-dione (CID 164680866) is 3-(methylamino)-4-[4-(trifluoromethyl)anilino]cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-(methylamino)-4-[4-(trifluoromethyl)anilino]cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-(methylamino)-4-[4-(trifluoromethyl)anilino]cyclobut-3-ene-1,2-dione is CNc1c(Nc2ccc(C(F)(F)F)cc2)c(=O)c1=O.
What is the InChIKey of 3-(methylamino)-4-[4-(trifluoromethyl)anilino]cyclobut-3-ene-1,2-dione?
The InChIKey is WLYRTAMTHBGNRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3N2O2/c1-16-8-9(11(19)10(8)18)17-7-4-2-6(3-5-7)12(13,14)15/h2-5,16-17H,1H3.
What are the key properties of 3-(methylamino)-4-[4-(trifluoromethyl)anilino]cyclobut-3-ene-1,2-dione?
3-(methylamino)-4-[4-(trifluoromethyl)anilino]cyclobut-3-ene-1,2-dione has a molecular weight of 270.21 g/mol, XLogP of 2.09, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methylamino)-4-[4-(trifluoromethyl)anilino]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 164680866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).