2-bromo-3-(3-cyano-5-fluorophenoxy)-6-(difluoromethylsulfanyl)benzonitrile

C15H6BrF3N2OS — CID 138638029

IUPAC2-bromo-3-(3-cyano-5-fluorophenoxy)-6-(difluoromethylsulfanyl)benzonitrile
SMILESN#Cc1cc(F)cc(Oc2ccc(SC(F)F)c(C#N)c2Br)c1
InChIInChI=1S/C15H6BrF3N2OS/c16-14-11(7-21)13(23-15(18)19)2-1-12(14)22-10-4-8(6-20)3-9(17)5-10/h1-5,15H
InChIKeyAQYLRGMZKICYMT-UHFFFAOYSA-N
MW399.19 g/mol
LogP5.44
Rot. Bonds4

About 2-bromo-3-(3-cyano-5-fluorophenoxy)-6-(difluoromethylsulfanyl)benzonitrile

2-bromo-3-(3-cyano-5-fluorophenoxy)-6-(difluoromethylsulfanyl)benzonitrile (PubChem CID 138638029) has the molecular formula C15H6BrF3N2OS and a molecular weight of 399.19 g/mol. Its IUPAC name is 2-bromo-3-(3-cyano-5-fluorophenoxy)-6-(difluoromethylsulfanyl)benzonitrile.

Molecular Properties

Compound Name2-bromo-3-(3-cyano-5-fluorophenoxy)-6-(difluoromethylsulfanyl)benzonitrile
PubChem CID138638029
Molecular FormulaC15H6BrF3N2OS
Molecular Weight399.19 g/mol
Exact Mass397.93
IUPAC Name2-bromo-3-(3-cyano-5-fluorophenoxy)-6-(difluoromethylsulfanyl)benzonitrile
SMILESN#Cc1cc(F)cc(Oc2ccc(SC(F)F)c(C#N)c2Br)c1
InChIInChI=1S/C15H6BrF3N2OS/c16-14-11(7-21)13(23-15(18)19)2-1-12(14)22-10-4-8(6-20)3-9(17)5-10/h1-5,15H
InChIKeyAQYLRGMZKICYMT-UHFFFAOYSA-N
XLogP5.44
TPSA56.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.19
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[7-(difluoromethylsulfanyl)-2,2-difluoro-3H-1-benzofuran-4-yl]oxy]-5-fluorobenzonitrile
CID 146258436
3-(2-bromo-4-fluorophenoxy)-5-fluorobenzonitrile
CID 102817771
3-[2-bromo-4-(difluoromethylsulfanyl)-3-(hydroxymethyl)phenoxy]benzonitrile
CID 138637691
3-[(4-bromo-2,2-difluoro-1,1-dioxo-3H-1-benzothiophen-5-yl)oxy]-5-fluorobenzonitrile
CID 122541914
2-acetyl-6-(3-cyano-5-fluorophenoxy)-3-(trifluoromethylsulfanyl)benzonitrile
CID 138638031
3-[(4-bromo-2-methyl-1,1-dioxo-3-sulfanylidene-1,2-benzothiazol-5-yl)oxy]-5-fluorobenzonitrile
CID 175748467
3-[2-bromo-4-(3-cyano-5-fluorophenoxy)-3-fluorophenyl]-2,2,3-trifluoropropanoic acid
CID 166901493
3-fluoro-5-[3-formyl-2-methyl-4-(trifluoromethylsulfanyl)phenoxy]benzonitrile
CID 138638131
3-fluoro-5-[(2,2,3-trifluoro-7-methylsulfanyl-1,3-dihydroinden-4-yl)oxy]benzonitrile
CID 145060296
6-acetyl-2-bromo-3-(3-fluoro-5-hydroxyphenoxy)benzonitrile
CID 144804887
3-fluoro-5-(2-fluoro-5-methylphenoxy)benzonitrile
CID 102818151
3-[[2,2-difluoro-1-hydroxy-7-(2-hydroxyethylsulfanyl)-1,3-dihydroinden-4-yl]oxy]-5-fluorobenzonitrile
CID 138637658

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-(3-cyano-5-fluorophenoxy)-6-(difluoromethylsulfanyl)benzonitrile?
The IUPAC name of 2-bromo-3-(3-cyano-5-fluorophenoxy)-6-(difluoromethylsulfanyl)benzonitrile (CID 138638029) is 2-bromo-3-(3-cyano-5-fluorophenoxy)-6-(difluoromethylsulfanyl)benzonitrile.
What is the SMILES notation for 2-bromo-3-(3-cyano-5-fluorophenoxy)-6-(difluoromethylsulfanyl)benzonitrile?
The canonical SMILES for 2-bromo-3-(3-cyano-5-fluorophenoxy)-6-(difluoromethylsulfanyl)benzonitrile is N#Cc1cc(F)cc(Oc2ccc(SC(F)F)c(C#N)c2Br)c1.
What is the InChIKey of 2-bromo-3-(3-cyano-5-fluorophenoxy)-6-(difluoromethylsulfanyl)benzonitrile?
The InChIKey is AQYLRGMZKICYMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H6BrF3N2OS/c16-14-11(7-21)13(23-15(18)19)2-1-12(14)22-10-4-8(6-20)3-9(17)5-10/h1-5,15H.
What are the key properties of 2-bromo-3-(3-cyano-5-fluorophenoxy)-6-(difluoromethylsulfanyl)benzonitrile?
2-bromo-3-(3-cyano-5-fluorophenoxy)-6-(difluoromethylsulfanyl)benzonitrile has a molecular weight of 399.19 g/mol, XLogP of 5.44, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-(3-cyano-5-fluorophenoxy)-6-(difluoromethylsulfanyl)benzonitrile is sourced from PubChem (CID 138638029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).