2-acetyl-6-(3-cyano-5-fluorophenoxy)-3-(trifluoromethylsulfanyl)benzonitrile

C17H8F4N2O2S — CID 138638031

IUPAC2-acetyl-6-(3-cyano-5-fluorophenoxy)-3-(trifluoromethylsulfanyl)benzonitrile
SMILESCC(=O)c1c(SC(F)(F)F)ccc(Oc2cc(F)cc(C#N)c2)c1C#N
InChIInChI=1S/C17H8F4N2O2S/c1-9(24)16-13(8-23)14(2-3-15(16)26-17(19,20)21)25-12-5-10(7-22)4-11(18)6-12/h2-6H,1H3
InChIKeyZIWZEPGHBJVDFB-UHFFFAOYSA-N
MW380.32 g/mol
LogP5.18
Rot. Bonds4

About 2-acetyl-6-(3-cyano-5-fluorophenoxy)-3-(trifluoromethylsulfanyl)benzonitrile

2-acetyl-6-(3-cyano-5-fluorophenoxy)-3-(trifluoromethylsulfanyl)benzonitrile (PubChem CID 138638031) has the molecular formula C17H8F4N2O2S and a molecular weight of 380.32 g/mol. Its IUPAC name is 2-acetyl-6-(3-cyano-5-fluorophenoxy)-3-(trifluoromethylsulfanyl)benzonitrile.

Molecular Properties

Compound Name2-acetyl-6-(3-cyano-5-fluorophenoxy)-3-(trifluoromethylsulfanyl)benzonitrile
PubChem CID138638031
Molecular FormulaC17H8F4N2O2S
Molecular Weight380.32 g/mol
Exact Mass380.02
IUPAC Name2-acetyl-6-(3-cyano-5-fluorophenoxy)-3-(trifluoromethylsulfanyl)benzonitrile
SMILESCC(=O)c1c(SC(F)(F)F)ccc(Oc2cc(F)cc(C#N)c2)c1C#N
InChIInChI=1S/C17H8F4N2O2S/c1-9(24)16-13(8-23)14(2-3-15(16)26-17(19,20)21)25-12-5-10(7-22)4-11(18)6-12/h2-6H,1H3
InChIKeyZIWZEPGHBJVDFB-UHFFFAOYSA-N
XLogP5.18
TPSA73.88 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.32
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-fluoro-5-[3-formyl-2-methyl-4-(trifluoromethylsulfanyl)phenoxy]benzonitrile
CID 138638131
N-[2-chloro-3-cyano-4-(3-cyano-5-fluorophenoxy)phenyl]-1,1,1-trifluoromethanesulfonamide
CID 150657725
5-(3-cyano-5-fluorophenoxy)-3-hydroxy-1,1-dioxo-3-(trifluoromethyl)-2H-1-benzothiophene-4-carbonitrile
CID 118183858
2-bromo-3-(3-cyano-5-fluorophenoxy)-6-(difluoromethylsulfanyl)benzonitrile
CID 138638029
(3R)-5-(3-cyano-5-fluorophenoxy)-2,2-difluoro-3-hydroxy-3-methyl-1,1-dioxo-1-benzothiophene-4-carbonitrile
CID 118183643
3-(2-acetyl-3-fluorophenoxy)-5-methoxybenzonitrile
CID 103567815
ethyl 2-cyano-3-methoxy-6-(trifluoromethylsulfanyl)benzoate
CID 134641455
3-[2-bromo-4-(3-cyano-5-fluorophenoxy)-3-fluorophenyl]-2,2,3-trifluoropropanoic acid
CID 166901493
3-(2-bromo-4-fluorophenoxy)-5-fluorobenzonitrile
CID 102817771
3-(2-tert-butylphenoxy)-5-fluorobenzonitrile
CID 102817773
3-fluoro-5-(2-fluoro-5-methylphenoxy)benzonitrile
CID 102818151
5-(3-cyano-5-fluorophenoxy)-3-ethenyl-2,2-difluoro-3-hydroxy-1-benzothiophene-4-carbonitrile
CID 144870066

Frequently Asked Questions

What is the IUPAC name of 2-acetyl-6-(3-cyano-5-fluorophenoxy)-3-(trifluoromethylsulfanyl)benzonitrile?
The IUPAC name of 2-acetyl-6-(3-cyano-5-fluorophenoxy)-3-(trifluoromethylsulfanyl)benzonitrile (CID 138638031) is 2-acetyl-6-(3-cyano-5-fluorophenoxy)-3-(trifluoromethylsulfanyl)benzonitrile.
What is the SMILES notation for 2-acetyl-6-(3-cyano-5-fluorophenoxy)-3-(trifluoromethylsulfanyl)benzonitrile?
The canonical SMILES for 2-acetyl-6-(3-cyano-5-fluorophenoxy)-3-(trifluoromethylsulfanyl)benzonitrile is CC(=O)c1c(SC(F)(F)F)ccc(Oc2cc(F)cc(C#N)c2)c1C#N.
What is the InChIKey of 2-acetyl-6-(3-cyano-5-fluorophenoxy)-3-(trifluoromethylsulfanyl)benzonitrile?
The InChIKey is ZIWZEPGHBJVDFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H8F4N2O2S/c1-9(24)16-13(8-23)14(2-3-15(16)26-17(19,20)21)25-12-5-10(7-22)4-11(18)6-12/h2-6H,1H3.
What are the key properties of 2-acetyl-6-(3-cyano-5-fluorophenoxy)-3-(trifluoromethylsulfanyl)benzonitrile?
2-acetyl-6-(3-cyano-5-fluorophenoxy)-3-(trifluoromethylsulfanyl)benzonitrile has a molecular weight of 380.32 g/mol, XLogP of 5.18, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-6-(3-cyano-5-fluorophenoxy)-3-(trifluoromethylsulfanyl)benzonitrile is sourced from PubChem (CID 138638031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).