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

C13H10F3NO3 — CID 18473839

IUPAC3-ethoxy-4-[3-(trifluoromethyl)anilino]cyclobut-3-ene-1,2-dione
SMILESCCOc1c(Nc2cccc(C(F)(F)F)c2)c(=O)c1=O
InChIInChI=1S/C13H10F3NO3/c1-2-20-12-9(10(18)11(12)19)17-8-5-3-4-7(6-8)13(14,15)16/h3-6,17H,2H2,1H3
InChIKeyDMPWNYWDSNYCHC-UHFFFAOYSA-N
MW285.22 g/mol
LogP2.44
Rot. Bonds4

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

3-ethoxy-4-[3-(trifluoromethyl)anilino]cyclobut-3-ene-1,2-dione (PubChem CID 18473839) has the molecular formula C13H10F3NO3 and a molecular weight of 285.22 g/mol. Its IUPAC name is 3-ethoxy-4-[3-(trifluoromethyl)anilino]cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-ethoxy-4-[3-(trifluoromethyl)anilino]cyclobut-3-ene-1,2-dione
PubChem CID18473839
Molecular FormulaC13H10F3NO3
Molecular Weight285.22 g/mol
Exact Mass285.06
IUPAC Name3-ethoxy-4-[3-(trifluoromethyl)anilino]cyclobut-3-ene-1,2-dione
SMILESCCOc1c(Nc2cccc(C(F)(F)F)c2)c(=O)c1=O
InChIInChI=1S/C13H10F3NO3/c1-2-20-12-9(10(18)11(12)19)17-8-5-3-4-7(6-8)13(14,15)16/h3-6,17H,2H2,1H3
InChIKeyDMPWNYWDSNYCHC-UHFFFAOYSA-N
XLogP2.44
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 ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

6-ethoxy-2-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine
CID 80737984
3-ethoxy-4-(4-ethylanilino)cyclobut-3-ene-1,2-dione
CID 20950383
3-ethoxy-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione
CID 10680319
2,6-difluoro-N-[3-(trifluoromethyl)phenyl]aniline
CID 82536810
6,7-diethoxy-N-[3-(trifluoromethyl)phenyl]quinolin-4-amine
CID 50877956
1-(3-ethoxyphenyl)-3-[3-(trifluoromethyl)phenyl]urea
CID 878376
2-ethyl-N-[3-(trifluoromethyl)phenyl]aniline
CID 142875759
methyl 3-[4-[3-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]phenyl]phenoxy]-2-(tritylamino)propanoate
CID 18614425
4-(diethoxymethyl)-3-methyl-N-[3-(trifluoromethyl)phenyl]aniline
CID 58877126
4-methyl-6-(2,2,2-trifluoroethoxy)-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine
CID 88586086
7-[[4-ethoxy-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]oxy]chromen-2-one
CID 87237283
3-ethoxy-N-[4-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]benzamide
CID 28639289

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-4-[3-(trifluoromethyl)anilino]cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-ethoxy-4-[3-(trifluoromethyl)anilino]cyclobut-3-ene-1,2-dione (CID 18473839) is 3-ethoxy-4-[3-(trifluoromethyl)anilino]cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-ethoxy-4-[3-(trifluoromethyl)anilino]cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-ethoxy-4-[3-(trifluoromethyl)anilino]cyclobut-3-ene-1,2-dione is CCOc1c(Nc2cccc(C(F)(F)F)c2)c(=O)c1=O.
What is the InChIKey of 3-ethoxy-4-[3-(trifluoromethyl)anilino]cyclobut-3-ene-1,2-dione?
The InChIKey is DMPWNYWDSNYCHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F3NO3/c1-2-20-12-9(10(18)11(12)19)17-8-5-3-4-7(6-8)13(14,15)16/h3-6,17H,2H2,1H3.
What are the key properties of 3-ethoxy-4-[3-(trifluoromethyl)anilino]cyclobut-3-ene-1,2-dione?
3-ethoxy-4-[3-(trifluoromethyl)anilino]cyclobut-3-ene-1,2-dione has a molecular weight of 285.22 g/mol, XLogP of 2.44, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-4-[3-(trifluoromethyl)anilino]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 18473839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).