3-[[7-(difluoromethylsulfanyl)-2,2-difluoro-3H-1-benzofuran-4-yl]oxy]-5-fluorobenzonitrile

C16H8F5NO2S — CID 146258436

IUPAC3-[[7-(difluoromethylsulfanyl)-2,2-difluoro-3H-1-benzofuran-4-yl]oxy]-5-fluorobenzonitrile
SMILESN#Cc1cc(F)cc(Oc2ccc(SC(F)F)c3c2CC(F)(F)O3)c1
InChIInChI=1S/C16H8F5NO2S/c17-9-3-8(7-22)4-10(5-9)23-12-1-2-13(25-15(18)19)14-11(12)6-16(20,21)24-14/h1-5,15H,6H2
InChIKeyPCFYJGJVWKOFMY-UHFFFAOYSA-N
MW373.30 g/mol
LogP5.33
Rot. Bonds4

About 3-[[7-(difluoromethylsulfanyl)-2,2-difluoro-3H-1-benzofuran-4-yl]oxy]-5-fluorobenzonitrile

3-[[7-(difluoromethylsulfanyl)-2,2-difluoro-3H-1-benzofuran-4-yl]oxy]-5-fluorobenzonitrile (PubChem CID 146258436) has the molecular formula C16H8F5NO2S and a molecular weight of 373.30 g/mol. Its IUPAC name is 3-[[7-(difluoromethylsulfanyl)-2,2-difluoro-3H-1-benzofuran-4-yl]oxy]-5-fluorobenzonitrile.

Molecular Properties

Compound Name3-[[7-(difluoromethylsulfanyl)-2,2-difluoro-3H-1-benzofuran-4-yl]oxy]-5-fluorobenzonitrile
PubChem CID146258436
Molecular FormulaC16H8F5NO2S
Molecular Weight373.30 g/mol
Exact Mass373.02
IUPAC Name3-[[7-(difluoromethylsulfanyl)-2,2-difluoro-3H-1-benzofuran-4-yl]oxy]-5-fluorobenzonitrile
SMILESN#Cc1cc(F)cc(Oc2ccc(SC(F)F)c3c2CC(F)(F)O3)c1
InChIInChI=1S/C16H8F5NO2S/c17-9-3-8(7-22)4-10(5-9)23-12-1-2-13(25-15(18)19)14-11(12)6-16(20,21)24-14/h1-5,15H,6H2
InChIKeyPCFYJGJVWKOFMY-UHFFFAOYSA-N
XLogP5.33
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.30
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-bromo-3-(3-cyano-5-fluorophenoxy)-6-(difluoromethylsulfanyl)benzonitrile
CID 138638029
3-[[2,2-difluoro-1-hydroxy-7-(2-hydroxyethylsulfanyl)-1,3-dihydroinden-4-yl]oxy]-5-fluorobenzonitrile
CID 138637658
3-fluoro-5-[(2,2,3-trifluoro-7-methylsulfanyl-1,3-dihydroinden-4-yl)oxy]benzonitrile
CID 145060296
3-[[(1S)-2,2-difluoro-1-hydroxy-7-propan-2-ylsulfonyl-1,3-dihydroinden-4-yl]oxy]-5-fluorobenzonitrile
CID 164715202
CID 156588551
CID 156588551
3-[(4-bromo-2,2-difluoro-1,1-dioxo-3H-1-benzothiophen-5-yl)oxy]-5-fluorobenzonitrile
CID 122541914
3-[(7-bromo-2,2-difluoro-1-oxo-3H-inden-4-yl)oxy]-5-fluorobenzonitrile
CID 134254567
3-[[2,2-difluoro-1-hydroxy-7-[1-(hydroxymethyl)cyclopropyl]-1,3-dihydroinden-4-yl]oxy]-5-fluorobenzonitrile
CID 134254675
3-fluoro-5-[(2,2,3,3,5,5-hexafluoro-4-hydroxy-8-tricyclo[5.3.1.04,11]undeca-1(11),7,9-trienyl)oxy]benzonitrile
CID 166703968
3-(2-bromo-4-fluorophenoxy)-5-fluorobenzonitrile
CID 102817771
3-[(7-ethoxysulfanyl-1-hydroxy-2,3-dihydro-1H-inden-4-yl)oxy]-5-fluorobenzonitrile
CID 138637851
3-[[2,2-difluoro-1-hydroxy-7-(1,2-thiazol-5-yl)-1,3-dihydroinden-4-yl]oxy]-5-fluorobenzonitrile
CID 134254723

Frequently Asked Questions

What is the IUPAC name of 3-[[7-(difluoromethylsulfanyl)-2,2-difluoro-3H-1-benzofuran-4-yl]oxy]-5-fluorobenzonitrile?
The IUPAC name of 3-[[7-(difluoromethylsulfanyl)-2,2-difluoro-3H-1-benzofuran-4-yl]oxy]-5-fluorobenzonitrile (CID 146258436) is 3-[[7-(difluoromethylsulfanyl)-2,2-difluoro-3H-1-benzofuran-4-yl]oxy]-5-fluorobenzonitrile.
What is the SMILES notation for 3-[[7-(difluoromethylsulfanyl)-2,2-difluoro-3H-1-benzofuran-4-yl]oxy]-5-fluorobenzonitrile?
The canonical SMILES for 3-[[7-(difluoromethylsulfanyl)-2,2-difluoro-3H-1-benzofuran-4-yl]oxy]-5-fluorobenzonitrile is N#Cc1cc(F)cc(Oc2ccc(SC(F)F)c3c2CC(F)(F)O3)c1.
What is the InChIKey of 3-[[7-(difluoromethylsulfanyl)-2,2-difluoro-3H-1-benzofuran-4-yl]oxy]-5-fluorobenzonitrile?
The InChIKey is PCFYJGJVWKOFMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8F5NO2S/c17-9-3-8(7-22)4-10(5-9)23-12-1-2-13(25-15(18)19)14-11(12)6-16(20,21)24-14/h1-5,15H,6H2.
What are the key properties of 3-[[7-(difluoromethylsulfanyl)-2,2-difluoro-3H-1-benzofuran-4-yl]oxy]-5-fluorobenzonitrile?
3-[[7-(difluoromethylsulfanyl)-2,2-difluoro-3H-1-benzofuran-4-yl]oxy]-5-fluorobenzonitrile has a molecular weight of 373.30 g/mol, XLogP of 5.33, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[7-(difluoromethylsulfanyl)-2,2-difluoro-3H-1-benzofuran-4-yl]oxy]-5-fluorobenzonitrile is sourced from PubChem (CID 146258436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).