ethane;1-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione

C21H17F7O3S — CID 144689564

IUPACethane;1-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione
SMILESCC.O=C(CCC(=O)c1ccccc1C(F)(F)F)c1ccc2c(c1)SC(F)(F)C(F)(F)O2
InChIInChI=1S/C19H11F7O3S.C2H6/c20-17(21,22)12-4-2-1-3-11(12)14(28)7-6-13(27)10-5-8-15-16(9-10)30-19(25,26)18(23,24)29-15;1-2/h1-5,8-9H,6-7H2;1-2H3
InChIKeyIYYVJNJHUPYODK-UHFFFAOYSA-N
MW482.42 g/mol
LogP7.25
Rot. Bonds5

About ethane;1-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione

ethane;1-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione (PubChem CID 144689564) has the molecular formula C21H17F7O3S and a molecular weight of 482.42 g/mol. Its IUPAC name is ethane;1-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione.

Molecular Properties

Compound Nameethane;1-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione
PubChem CID144689564
Molecular FormulaC21H17F7O3S
Molecular Weight482.42 g/mol
Exact Mass482.08
IUPAC Nameethane;1-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione
SMILESCC.O=C(CCC(=O)c1ccccc1C(F)(F)F)c1ccc2c(c1)SC(F)(F)C(F)(F)O2
InChIInChI=1S/C19H11F7O3S.C2H6/c20-17(21,22)12-4-2-1-3-11(12)14(28)7-6-13(27)10-5-8-15-16(9-10)30-19(25,26)18(23,24)29-15;1-2/h1-5,8-9H,6-7H2;1-2H3
InChIKeyIYYVJNJHUPYODK-UHFFFAOYSA-N
XLogP7.25
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.42
LogP ≤ 57.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethane;1-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(10,10-Dioxophenoxathiin-2-yl)ethanone
CID 515177
1-(8-Acetylphenoxathiin-2-yl)ethanone
CID 467587
2-Acetylphenoxathiin
CID 515174
1-(2,3-Dihydro-1,4-benzoxathiin-6-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione
CID 78320374
1-(2,3-Dihydro-1,4-benzoxathiin-6-yl)-4-(2-fluorophenyl)butane-1,4-dione
CID 78323856
1-(2,3-Dihydro-1,4-benzoxathiin-6-yl)-4-(4-fluorophenyl)butane-1,4-dione
CID 78323858
4-Acetyl-2-(methylthio)phenyl benzoate
CID 13961060
1-(2,3-Dihydro-1,4-benzoxathiin-6-yl)-4-phenylbutane-1,4-dione
CID 78324154
2-(4-Methylphenoxy)-3-phenylsulfanyl-naphthalene-1,4-dione
CID 54752629
2-(4-Methylphenoxy)-3-(p-tolylsulfanyl)naphthalene-1,4-dione
CID 54752788
1-Phenoxathiin-2-ylpropan-1-one
CID 515179
2-Formylphenoxathin
CID 615047

Frequently Asked Questions

What is the IUPAC name of ethane;1-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione?
The IUPAC name of ethane;1-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione (CID 144689564) is ethane;1-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione.
What is the SMILES notation for ethane;1-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione?
The canonical SMILES for ethane;1-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione is CC.O=C(CCC(=O)c1ccccc1C(F)(F)F)c1ccc2c(c1)SC(F)(F)C(F)(F)O2.
What is the InChIKey of ethane;1-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione?
The InChIKey is IYYVJNJHUPYODK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11F7O3S.C2H6/c20-17(21,22)12-4-2-1-3-11(12)14(28)7-6-13(27)10-5-8-15-16(9-10)30-19(25,26)18(23,24)29-15;1-2/h1-5,8-9H,6-7H2;1-2H3.
What are the key properties of ethane;1-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione?
ethane;1-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione has a molecular weight of 482.42 g/mol, XLogP of 7.25, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione is sourced from PubChem (CID 144689564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).