3-fluoro-5-[[(3R)-2,2,3-trifluoro-1-oxo-7-(trifluoromethyl)-3H-1-benzothiophen-4-yl]oxy]benzonitrile

C16H6F7NO2S — CID 166980827

IUPAC3-fluoro-5-[[(3R)-2,2,3-trifluoro-1-oxo-7-(trifluoromethyl)-3H-1-benzothiophen-4-yl]oxy]benzonitrile
SMILESN#Cc1cc(F)cc(Oc2ccc(C(F)(F)F)c3c2[C@@H](F)C(F)(F)S3=O)c1
InChIInChI=1S/C16H6F7NO2S/c17-8-3-7(6-24)4-9(5-8)26-11-2-1-10(15(19,20)21)13-12(11)14(18)16(22,23)27(13)25/h1-5,14H/t14-,27?/m1/s1
InChIKeyZOCYOZNCVTVYEJ-VPTPNUDRSA-N
MW409.28 g/mol
LogP5.23
Rot. Bonds2

About 3-fluoro-5-[[(3R)-2,2,3-trifluoro-1-oxo-7-(trifluoromethyl)-3H-1-benzothiophen-4-yl]oxy]benzonitrile

3-fluoro-5-[[(3R)-2,2,3-trifluoro-1-oxo-7-(trifluoromethyl)-3H-1-benzothiophen-4-yl]oxy]benzonitrile (PubChem CID 166980827) has the molecular formula C16H6F7NO2S and a molecular weight of 409.28 g/mol. Its IUPAC name is 3-fluoro-5-[[(3R)-2,2,3-trifluoro-1-oxo-7-(trifluoromethyl)-3H-1-benzothiophen-4-yl]oxy]benzonitrile.

Molecular Properties

Compound Name3-fluoro-5-[[(3R)-2,2,3-trifluoro-1-oxo-7-(trifluoromethyl)-3H-1-benzothiophen-4-yl]oxy]benzonitrile
PubChem CID166980827
Molecular FormulaC16H6F7NO2S
Molecular Weight409.28 g/mol
Exact Mass409.00
IUPAC Name3-fluoro-5-[[(3R)-2,2,3-trifluoro-1-oxo-7-(trifluoromethyl)-3H-1-benzothiophen-4-yl]oxy]benzonitrile
SMILESN#Cc1cc(F)cc(Oc2ccc(C(F)(F)F)c3c2[C@@H](F)C(F)(F)S3=O)c1
InChIInChI=1S/C16H6F7NO2S/c17-8-3-7(6-24)4-9(5-8)26-11-2-1-10(15(19,20)21)13-12(11)14(18)16(22,23)27(13)25/h1-5,14H/t14-,27?/m1/s1
InChIKeyZOCYOZNCVTVYEJ-VPTPNUDRSA-N
XLogP5.23
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.28
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-fluoro-5-[[(3R)-2,2,3-trifluoro-1-oxo-7-(trifluoromethyl)-3H-1-benzothiophen-4-yl]oxy]benzonitrile with MolForge

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Related Compounds

(3S)-7-(difluoromethyl)-6-(3,5-difluorophenoxy)-2,2,3-trifluoro-3H-1-benzothiophene 1-oxide
CID 166980657
3-fluoro-5-[(2,2,3-trifluoro-7-methylsulfanyl-1,3-dihydroinden-4-yl)oxy]benzonitrile
CID 145060296
(1R,3R)-6-(3-chloro-5-fluorophenoxy)-7-(difluoromethyl)-2,2,3-trifluoro-3H-1-benzothiophene 1-oxide
CID 151802879
(1S,3R)-6-(3-chloro-5-fluorophenoxy)-7-(difluoromethyl)-2,2,3-trifluoro-3H-1-benzothiophene 1-oxide
CID 162780947
3-fluoro-5-[[(6S)-1,1,2,2,6,7,7-heptafluoro-8,8a-dihydro-6H-acenaphthylen-5-yl]oxy]benzonitrile
CID 155590245
3-fluoro-5-[(1,2,2,4-tetrafluoro-3,3-dihydroxy-1H-inden-5-yl)oxy]benzonitrile
CID 162518148
CID 155713461
CID 155713461
3-fluoro-5-[(2,2,3,3-tetrafluoro-6-methylidene-8-tricyclo[5.3.1.04,11]undeca-1(11),7,9-trienyl)oxy]benzonitrile
CID 155713453
3-[[(6S)-1-butyl-1,2,2,6-tetrafluoro-6,7,8,8a-tetrahydroacenaphthylen-5-yl]oxy]-5-fluorobenzonitrile
CID 155590250
3-(2-bromo-4-fluorophenoxy)-5-fluorobenzonitrile
CID 102817771
3-[[(3S)-3-amino-1-hydroxy-7-(trifluoromethylsulfonyl)-2,3-dihydro-1H-inden-4-yl]oxy]-5-fluorobenzonitrile
CID 138638150
3-[[4-(difluoromethyl)-2-fluoro-3-imino-1-benzothiophen-5-yl]oxy]-5-fluorobenzonitrile
CID 145060308

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-[[(3R)-2,2,3-trifluoro-1-oxo-7-(trifluoromethyl)-3H-1-benzothiophen-4-yl]oxy]benzonitrile?
The IUPAC name of 3-fluoro-5-[[(3R)-2,2,3-trifluoro-1-oxo-7-(trifluoromethyl)-3H-1-benzothiophen-4-yl]oxy]benzonitrile (CID 166980827) is 3-fluoro-5-[[(3R)-2,2,3-trifluoro-1-oxo-7-(trifluoromethyl)-3H-1-benzothiophen-4-yl]oxy]benzonitrile.
What is the SMILES notation for 3-fluoro-5-[[(3R)-2,2,3-trifluoro-1-oxo-7-(trifluoromethyl)-3H-1-benzothiophen-4-yl]oxy]benzonitrile?
The canonical SMILES for 3-fluoro-5-[[(3R)-2,2,3-trifluoro-1-oxo-7-(trifluoromethyl)-3H-1-benzothiophen-4-yl]oxy]benzonitrile is N#Cc1cc(F)cc(Oc2ccc(C(F)(F)F)c3c2[C@@H](F)C(F)(F)S3=O)c1.
What is the InChIKey of 3-fluoro-5-[[(3R)-2,2,3-trifluoro-1-oxo-7-(trifluoromethyl)-3H-1-benzothiophen-4-yl]oxy]benzonitrile?
The InChIKey is ZOCYOZNCVTVYEJ-VPTPNUDRSA-N. The full InChI is InChI=1S/C16H6F7NO2S/c17-8-3-7(6-24)4-9(5-8)26-11-2-1-10(15(19,20)21)13-12(11)14(18)16(22,23)27(13)25/h1-5,14H/t14-,27?/m1/s1.
What are the key properties of 3-fluoro-5-[[(3R)-2,2,3-trifluoro-1-oxo-7-(trifluoromethyl)-3H-1-benzothiophen-4-yl]oxy]benzonitrile?
3-fluoro-5-[[(3R)-2,2,3-trifluoro-1-oxo-7-(trifluoromethyl)-3H-1-benzothiophen-4-yl]oxy]benzonitrile has a molecular weight of 409.28 g/mol, XLogP of 5.23, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-[[(3R)-2,2,3-trifluoro-1-oxo-7-(trifluoromethyl)-3H-1-benzothiophen-4-yl]oxy]benzonitrile is sourced from PubChem (CID 166980827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).