3-[[2,2-difluoro-1-oxo-7-(trifluoromethylsulfonimidoyl)-3H-inden-4-yl]oxy]-5-fluorobenzonitrile

C17H8F6N2O3S — CID 122506373

IUPAC3-[[2,2-difluoro-1-oxo-7-(trifluoromethylsulfonimidoyl)-3H-inden-4-yl]oxy]-5-fluorobenzonitrile
SMILES[H]N=S(=O)(c1ccc(Oc2cc(F)cc(C#N)c2)c2c1C(=O)C(F)(F)C2)C(F)(F)F
InChIInChI=1S/C17H8F6N2O3S/c18-9-3-8(7-24)4-10(5-9)28-12-1-2-13(29(25,27)17(21,22)23)14-11(12)6-16(19,20)15(14)26/h1-5,25H,6H2
InChIKeyNFNAGZILVLATOH-UHFFFAOYSA-N
MW434.32 g/mol
LogP4.79
Rot. Bonds3

About 3-[[2,2-difluoro-1-oxo-7-(trifluoromethylsulfonimidoyl)-3H-inden-4-yl]oxy]-5-fluorobenzonitrile

3-[[2,2-difluoro-1-oxo-7-(trifluoromethylsulfonimidoyl)-3H-inden-4-yl]oxy]-5-fluorobenzonitrile (PubChem CID 122506373) has the molecular formula C17H8F6N2O3S and a molecular weight of 434.32 g/mol. Its IUPAC name is 3-[[2,2-difluoro-1-oxo-7-(trifluoromethylsulfonimidoyl)-3H-inden-4-yl]oxy]-5-fluorobenzonitrile.

Molecular Properties

Compound Name3-[[2,2-difluoro-1-oxo-7-(trifluoromethylsulfonimidoyl)-3H-inden-4-yl]oxy]-5-fluorobenzonitrile
PubChem CID122506373
Molecular FormulaC17H8F6N2O3S
Molecular Weight434.32 g/mol
Exact Mass434.02
IUPAC Name3-[[2,2-difluoro-1-oxo-7-(trifluoromethylsulfonimidoyl)-3H-inden-4-yl]oxy]-5-fluorobenzonitrile
SMILES[H]N=S(=O)(c1ccc(Oc2cc(F)cc(C#N)c2)c2c1C(=O)C(F)(F)C2)C(F)(F)F
InChIInChI=1S/C17H8F6N2O3S/c18-9-3-8(7-24)4-10(5-9)28-12-1-2-13(29(25,27)17(21,22)23)14-11(12)6-16(19,20)15(14)26/h1-5,25H,6H2
InChIKeyNFNAGZILVLATOH-UHFFFAOYSA-N
XLogP4.79
TPSA91.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.32
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(7-bromo-2,2-difluoro-1-oxo-3H-inden-4-yl)oxy]-5-fluorobenzonitrile
CID 134254567
3-[[(1S)-2,2-difluoro-1-methyl-7-methylsulfonyl-1,3-dihydroinden-4-yl]oxy]-5-fluorobenzonitrile;3-[(2,2-difluoro-7-methylsulfonyl-1-oxo-3H-inden-4-yl)oxy]-5-fluorobenzonitrile
CID 161393268
CID 156588551
CID 156588551
3-[[2,2-difluoro-1-(2-hydroxyethylamino)-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-4-yl]oxy]-5-fluorobenzonitrile
CID 138638072
2-[(2,2-difluoro-7-methylsulfonyl-1-oxo-3H-inden-4-yl)oxy]-5-fluorobenzonitrile
CID 161477085
3-[[(1S)-2,2-difluoro-1-hydroxy-7-propan-2-ylsulfonyl-1,3-dihydroinden-4-yl]oxy]-5-fluorobenzonitrile
CID 164715202
tert-butyl N-[(1S,3R)-7-(3-cyano-5-fluorophenoxy)-3-hydroxy-4-(trifluoromethylsulfonimidoyl)-2,3-dihydro-1H-inden-1-yl]carbamate
CID 139494182
3-[(3,3-difluoro-1-hydroxy-7-methylsulfonyl-1,2-dihydroinden-4-yl)oxy]-5-fluorobenzonitrile
CID 123845488
5-[[(1R)-2,2-difluoro-1-hydroxy-7-methylsulfonyl-1,3-dihydroinden-4-yl]oxy]benzene-1,3-dicarbonitrile
CID 139494131
(S)-N-[4-(3-cyano-5-fluorophenoxy)-2-fluoro-7-(trifluoromethylsulfonyl)-2,3-dihydroindol-1-yl]-2-methylpropane-2-sulfinamide
CID 150845099
[[(3S)-7-(3-cyano-5-fluorophenoxy)-2,2-difluoro-3-hydroxy-1,3-dihydroinden-4-yl]-(fluoromethyl)-oxo-λ6-sulfanylidene]methanesulfonamide
CID 140735741
3-[[(3S)-3-amino-1-hydroxy-7-(trifluoromethylsulfonyl)-2,3-dihydro-1H-inden-4-yl]oxy]-5-fluorobenzonitrile
CID 138638150

Frequently Asked Questions

What is the IUPAC name of 3-[[2,2-difluoro-1-oxo-7-(trifluoromethylsulfonimidoyl)-3H-inden-4-yl]oxy]-5-fluorobenzonitrile?
The IUPAC name of 3-[[2,2-difluoro-1-oxo-7-(trifluoromethylsulfonimidoyl)-3H-inden-4-yl]oxy]-5-fluorobenzonitrile (CID 122506373) is 3-[[2,2-difluoro-1-oxo-7-(trifluoromethylsulfonimidoyl)-3H-inden-4-yl]oxy]-5-fluorobenzonitrile.
What is the SMILES notation for 3-[[2,2-difluoro-1-oxo-7-(trifluoromethylsulfonimidoyl)-3H-inden-4-yl]oxy]-5-fluorobenzonitrile?
The canonical SMILES for 3-[[2,2-difluoro-1-oxo-7-(trifluoromethylsulfonimidoyl)-3H-inden-4-yl]oxy]-5-fluorobenzonitrile is [H]N=S(=O)(c1ccc(Oc2cc(F)cc(C#N)c2)c2c1C(=O)C(F)(F)C2)C(F)(F)F.
What is the InChIKey of 3-[[2,2-difluoro-1-oxo-7-(trifluoromethylsulfonimidoyl)-3H-inden-4-yl]oxy]-5-fluorobenzonitrile?
The InChIKey is NFNAGZILVLATOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H8F6N2O3S/c18-9-3-8(7-24)4-10(5-9)28-12-1-2-13(29(25,27)17(21,22)23)14-11(12)6-16(19,20)15(14)26/h1-5,25H,6H2.
What are the key properties of 3-[[2,2-difluoro-1-oxo-7-(trifluoromethylsulfonimidoyl)-3H-inden-4-yl]oxy]-5-fluorobenzonitrile?
3-[[2,2-difluoro-1-oxo-7-(trifluoromethylsulfonimidoyl)-3H-inden-4-yl]oxy]-5-fluorobenzonitrile has a molecular weight of 434.32 g/mol, XLogP of 4.79, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2,2-difluoro-1-oxo-7-(trifluoromethylsulfonimidoyl)-3H-inden-4-yl]oxy]-5-fluorobenzonitrile is sourced from PubChem (CID 122506373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).