3-fluoro-5-[(2,2,3-trifluoro-7-methylsulfanyl-1,3-dihydroinden-4-yl)oxy]benzonitrile

C17H11F4NOS — CID 145060296

IUPAC3-fluoro-5-[(2,2,3-trifluoro-7-methylsulfanyl-1,3-dihydroinden-4-yl)oxy]benzonitrile
SMILESCSc1ccc(Oc2cc(F)cc(C#N)c2)c2c1CC(F)(F)C2F
InChIInChI=1S/C17H11F4NOS/c1-24-14-3-2-13(15-12(14)7-17(20,21)16(15)19)23-11-5-9(8-22)4-10(18)6-11/h2-6,16H,7H2,1H3
InChIKeyORZKWCGNIYHVEB-UHFFFAOYSA-N
MW353.34 g/mol
LogP5.41
Rot. Bonds3

About 3-fluoro-5-[(2,2,3-trifluoro-7-methylsulfanyl-1,3-dihydroinden-4-yl)oxy]benzonitrile

3-fluoro-5-[(2,2,3-trifluoro-7-methylsulfanyl-1,3-dihydroinden-4-yl)oxy]benzonitrile (PubChem CID 145060296) has the molecular formula C17H11F4NOS and a molecular weight of 353.34 g/mol. Its IUPAC name is 3-fluoro-5-[(2,2,3-trifluoro-7-methylsulfanyl-1,3-dihydroinden-4-yl)oxy]benzonitrile.

Molecular Properties

Compound Name3-fluoro-5-[(2,2,3-trifluoro-7-methylsulfanyl-1,3-dihydroinden-4-yl)oxy]benzonitrile
PubChem CID145060296
Molecular FormulaC17H11F4NOS
Molecular Weight353.34 g/mol
Exact Mass353.05
IUPAC Name3-fluoro-5-[(2,2,3-trifluoro-7-methylsulfanyl-1,3-dihydroinden-4-yl)oxy]benzonitrile
SMILESCSc1ccc(Oc2cc(F)cc(C#N)c2)c2c1CC(F)(F)C2F
InChIInChI=1S/C17H11F4NOS/c1-24-14-3-2-13(15-12(14)7-17(20,21)16(15)19)23-11-5-9(8-22)4-10(18)6-11/h2-6,16H,7H2,1H3
InChIKeyORZKWCGNIYHVEB-UHFFFAOYSA-N
XLogP5.41
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.34
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[2,2-difluoro-1-hydroxy-7-(2-hydroxyethylsulfanyl)-1,3-dihydroinden-4-yl]oxy]-5-fluorobenzonitrile
CID 138637658
3-fluoro-5-[[(6S)-1,1,2,2,6,7,7-heptafluoro-8,8a-dihydro-6H-acenaphthylen-5-yl]oxy]benzonitrile
CID 155590245
3-[[(1S)-2,2-difluoro-1-hydroxy-7-propan-2-ylsulfonyl-1,3-dihydroinden-4-yl]oxy]-5-fluorobenzonitrile
CID 164715202
3-[[(1S,2S,3R)-7-aminosulfanyl-2,3-difluoro-1-hydroxy-2,3-dihydro-1H-inden-4-yl]oxy]-5-fluorobenzonitrile
CID 163803322
3-[[2,2-difluoro-1-hydroxy-7-[1-(hydroxymethyl)cyclopropyl]-1,3-dihydroinden-4-yl]oxy]-5-fluorobenzonitrile
CID 134254675
3-[[7-(difluoromethylsulfanyl)-2,2-difluoro-3H-1-benzofuran-4-yl]oxy]-5-fluorobenzonitrile
CID 146258436
[(3S)-3-acetyloxy-7-(3-cyano-5-fluorophenoxy)-2,2-difluoro-1,3-dihydroinden-4-yl]methanesulfinic acid
CID 134519100
3-[[2,2-difluoro-1-hydroxy-7-(1,2-thiazol-5-yl)-1,3-dihydroinden-4-yl]oxy]-5-fluorobenzonitrile
CID 134254723
3-[(7-ethoxysulfanyl-1-hydroxy-2,3-dihydro-1H-inden-4-yl)oxy]-5-fluorobenzonitrile
CID 138637851
3-fluoro-5-[(1-hydroxy-7-methyl-2,3-dihydro-1H-inden-4-yl)oxy]benzonitrile
CID 149471258
5-[[(1R)-2,2-difluoro-1-hydroxy-7-methylsulfonyl-1,3-dihydroinden-4-yl]oxy]benzene-1,3-dicarbonitrile
CID 139494131
1-[(1S)-4-(3-cyano-5-fluorophenoxy)-2,2-difluoro-7-methylsulfonyl-1,3-dihydroinden-1-yl]-2-methylpropane-2-sulfinamide
CID 140735730

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-[(2,2,3-trifluoro-7-methylsulfanyl-1,3-dihydroinden-4-yl)oxy]benzonitrile?
The IUPAC name of 3-fluoro-5-[(2,2,3-trifluoro-7-methylsulfanyl-1,3-dihydroinden-4-yl)oxy]benzonitrile (CID 145060296) is 3-fluoro-5-[(2,2,3-trifluoro-7-methylsulfanyl-1,3-dihydroinden-4-yl)oxy]benzonitrile.
What is the SMILES notation for 3-fluoro-5-[(2,2,3-trifluoro-7-methylsulfanyl-1,3-dihydroinden-4-yl)oxy]benzonitrile?
The canonical SMILES for 3-fluoro-5-[(2,2,3-trifluoro-7-methylsulfanyl-1,3-dihydroinden-4-yl)oxy]benzonitrile is CSc1ccc(Oc2cc(F)cc(C#N)c2)c2c1CC(F)(F)C2F.
What is the InChIKey of 3-fluoro-5-[(2,2,3-trifluoro-7-methylsulfanyl-1,3-dihydroinden-4-yl)oxy]benzonitrile?
The InChIKey is ORZKWCGNIYHVEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F4NOS/c1-24-14-3-2-13(15-12(14)7-17(20,21)16(15)19)23-11-5-9(8-22)4-10(18)6-11/h2-6,16H,7H2,1H3.
What are the key properties of 3-fluoro-5-[(2,2,3-trifluoro-7-methylsulfanyl-1,3-dihydroinden-4-yl)oxy]benzonitrile?
3-fluoro-5-[(2,2,3-trifluoro-7-methylsulfanyl-1,3-dihydroinden-4-yl)oxy]benzonitrile has a molecular weight of 353.34 g/mol, XLogP of 5.41, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-[(2,2,3-trifluoro-7-methylsulfanyl-1,3-dihydroinden-4-yl)oxy]benzonitrile is sourced from PubChem (CID 145060296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).