3-[3-[(E)-2-(2,3-dihydro-1,3,4-oxadiazol-2-yl)ethenyl]-2-methyl-4-(trifluoromethylsulfonyl)phenoxy]-5-fluorobenzonitrile

C19H13F4N3O4S — CID 146258415

IUPAC3-[3-[(E)-2-(2,3-dihydro-1,3,4-oxadiazol-2-yl)ethenyl]-2-methyl-4-(trifluoromethylsulfonyl)phenoxy]-5-fluorobenzonitrile
SMILESCc1c(Oc2cc(F)cc(C#N)c2)ccc(S(=O)(=O)C(F)(F)F)c1/C=C/C1NN=CO1
InChIInChI=1S/C19H13F4N3O4S/c1-11-15(2-5-18-26-25-10-29-18)17(31(27,28)19(21,22)23)4-3-16(11)30-14-7-12(9-24)6-13(20)8-14/h2-8,10,18,26H,1H3/b5-2+
InChIKeyFPUJSPHXMGLLRN-GORDUTHDSA-N
MW455.39 g/mol
LogP3.99
Rot. Bonds5

About 3-[3-[(E)-2-(2,3-dihydro-1,3,4-oxadiazol-2-yl)ethenyl]-2-methyl-4-(trifluoromethylsulfonyl)phenoxy]-5-fluorobenzonitrile

3-[3-[(E)-2-(2,3-dihydro-1,3,4-oxadiazol-2-yl)ethenyl]-2-methyl-4-(trifluoromethylsulfonyl)phenoxy]-5-fluorobenzonitrile (PubChem CID 146258415) has the molecular formula C19H13F4N3O4S and a molecular weight of 455.39 g/mol. Its IUPAC name is 3-[3-[(E)-2-(2,3-dihydro-1,3,4-oxadiazol-2-yl)ethenyl]-2-methyl-4-(trifluoromethylsulfonyl)phenoxy]-5-fluorobenzonitrile.

Molecular Properties

Compound Name3-[3-[(E)-2-(2,3-dihydro-1,3,4-oxadiazol-2-yl)ethenyl]-2-methyl-4-(trifluoromethylsulfonyl)phenoxy]-5-fluorobenzonitrile
PubChem CID146258415
Molecular FormulaC19H13F4N3O4S
Molecular Weight455.39 g/mol
Exact Mass455.06
IUPAC Name3-[3-[(E)-2-(2,3-dihydro-1,3,4-oxadiazol-2-yl)ethenyl]-2-methyl-4-(trifluoromethylsulfonyl)phenoxy]-5-fluorobenzonitrile
SMILESCc1c(Oc2cc(F)cc(C#N)c2)ccc(S(=O)(=O)C(F)(F)F)c1/C=C/C1NN=CO1
InChIInChI=1S/C19H13F4N3O4S/c1-11-15(2-5-18-26-25-10-29-18)17(31(27,28)19(21,22)23)4-3-16(11)30-14-7-12(9-24)6-13(20)8-14/h2-8,10,18,26H,1H3/b5-2+
InChIKeyFPUJSPHXMGLLRN-GORDUTHDSA-N
XLogP3.99
TPSA100.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.39
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(E)-3-[3-(3-cyano-5-fluorophenoxy)-2-methyl-6-(trifluoromethylsulfonyl)phenyl]-N-methylprop-2-enamide
CID 122506197
methyl 3-[3-(3-cyano-5-fluorophenoxy)-2-methyl-6-(trifluoromethylsulfonyl)phenyl]prop-2-enoate
CID 123401438
3-fluoro-5-[2-methyl-3-[2-(1,3,4-oxadiazol-2-yl)ethenyl]-4-(trifluoromethylsulfonyl)phenoxy]benzonitrile
CID 123378034
3-[[(3S)-3-amino-1-hydroxy-7-(trifluoromethylsulfonyl)-2,3-dihydro-1H-inden-4-yl]oxy]-5-fluorobenzonitrile
CID 138638150
(E)-3-[3-[3-(cyanomethyl)-5-fluorophenoxy]-2-methyl-6-(trifluoromethylsulfonyl)phenyl]prop-2-enoic acid
CID 151689812
3-fluoro-5-[3-formyl-2-methyl-4-(2-propan-2-ylpyrazol-3-yl)phenoxy]benzonitrile
CID 142287090
3-fluoro-5-[3-formyl-2-methyl-4-(trifluoromethylsulfanyl)phenoxy]benzonitrile
CID 138638131
(S)-N-[4-(3-cyano-5-fluorophenoxy)-2-fluoro-7-(trifluoromethylsulfonyl)-2,3-dihydroindol-1-yl]-2-methylpropane-2-sulfinamide
CID 150845099
3-[[2,2-difluoro-1-(2-hydroxyethylamino)-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-4-yl]oxy]-5-fluorobenzonitrile
CID 138638072
3-[[(1S,3R)-2,3-difluoro-1-hydroxy-7-methylsulfonyl-2,3-dihydro-1H-inden-4-yl]oxy]-5-fluorobenzonitrile
CID 145281015
3-fluoro-5-[[(1R,3R)-3-fluoro-1-hydroxy-7-methylsulfonyl-2,3-dihydro-1H-inden-4-yl]oxy]benzonitrile
CID 122506385
3-fluoro-5-[(2-methyl-3-pyridinyl)oxy]benzonitrile
CID 102818187

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(E)-2-(2,3-dihydro-1,3,4-oxadiazol-2-yl)ethenyl]-2-methyl-4-(trifluoromethylsulfonyl)phenoxy]-5-fluorobenzonitrile?
The IUPAC name of 3-[3-[(E)-2-(2,3-dihydro-1,3,4-oxadiazol-2-yl)ethenyl]-2-methyl-4-(trifluoromethylsulfonyl)phenoxy]-5-fluorobenzonitrile (CID 146258415) is 3-[3-[(E)-2-(2,3-dihydro-1,3,4-oxadiazol-2-yl)ethenyl]-2-methyl-4-(trifluoromethylsulfonyl)phenoxy]-5-fluorobenzonitrile.
What is the SMILES notation for 3-[3-[(E)-2-(2,3-dihydro-1,3,4-oxadiazol-2-yl)ethenyl]-2-methyl-4-(trifluoromethylsulfonyl)phenoxy]-5-fluorobenzonitrile?
The canonical SMILES for 3-[3-[(E)-2-(2,3-dihydro-1,3,4-oxadiazol-2-yl)ethenyl]-2-methyl-4-(trifluoromethylsulfonyl)phenoxy]-5-fluorobenzonitrile is Cc1c(Oc2cc(F)cc(C#N)c2)ccc(S(=O)(=O)C(F)(F)F)c1/C=C/C1NN=CO1.
What is the InChIKey of 3-[3-[(E)-2-(2,3-dihydro-1,3,4-oxadiazol-2-yl)ethenyl]-2-methyl-4-(trifluoromethylsulfonyl)phenoxy]-5-fluorobenzonitrile?
The InChIKey is FPUJSPHXMGLLRN-GORDUTHDSA-N. The full InChI is InChI=1S/C19H13F4N3O4S/c1-11-15(2-5-18-26-25-10-29-18)17(31(27,28)19(21,22)23)4-3-16(11)30-14-7-12(9-24)6-13(20)8-14/h2-8,10,18,26H,1H3/b5-2+.
What are the key properties of 3-[3-[(E)-2-(2,3-dihydro-1,3,4-oxadiazol-2-yl)ethenyl]-2-methyl-4-(trifluoromethylsulfonyl)phenoxy]-5-fluorobenzonitrile?
3-[3-[(E)-2-(2,3-dihydro-1,3,4-oxadiazol-2-yl)ethenyl]-2-methyl-4-(trifluoromethylsulfonyl)phenoxy]-5-fluorobenzonitrile has a molecular weight of 455.39 g/mol, XLogP of 3.99, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(E)-2-(2,3-dihydro-1,3,4-oxadiazol-2-yl)ethenyl]-2-methyl-4-(trifluoromethylsulfonyl)phenoxy]-5-fluorobenzonitrile is sourced from PubChem (CID 146258415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).