4-(3-bromophenyl)sulfanyl-3,5-difluorobenzonitrile

C13H6BrF2NS — CID 81283712

IUPAC4-(3-bromophenyl)sulfanyl-3,5-difluorobenzonitrile
SMILESN#Cc1cc(F)c(Sc2cccc(Br)c2)c(F)c1
InChIInChI=1S/C13H6BrF2NS/c14-9-2-1-3-10(6-9)18-13-11(15)4-8(7-17)5-12(13)16/h1-6H
InChIKeyVOYVEQPGNYPDBY-UHFFFAOYSA-N
MW326.17 g/mol
LogP4.75
Rot. Bonds2

About 4-(3-bromophenyl)sulfanyl-3,5-difluorobenzonitrile

4-(3-bromophenyl)sulfanyl-3,5-difluorobenzonitrile (PubChem CID 81283712) has the molecular formula C13H6BrF2NS and a molecular weight of 326.17 g/mol. Its IUPAC name is 4-(3-bromophenyl)sulfanyl-3,5-difluorobenzonitrile.

Molecular Properties

Compound Name4-(3-bromophenyl)sulfanyl-3,5-difluorobenzonitrile
PubChem CID81283712
Molecular FormulaC13H6BrF2NS
Molecular Weight326.17 g/mol
Exact Mass324.94
IUPAC Name4-(3-bromophenyl)sulfanyl-3,5-difluorobenzonitrile
SMILESN#Cc1cc(F)c(Sc2cccc(Br)c2)c(F)c1
InChIInChI=1S/C13H6BrF2NS/c14-9-2-1-3-10(6-9)18-13-11(15)4-8(7-17)5-12(13)16/h1-6H
InChIKeyVOYVEQPGNYPDBY-UHFFFAOYSA-N
XLogP4.75
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.17
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(3-bromophenyl)sulfanyl-3,5-difluorobenzonitrile?
The IUPAC name of 4-(3-bromophenyl)sulfanyl-3,5-difluorobenzonitrile (CID 81283712) is 4-(3-bromophenyl)sulfanyl-3,5-difluorobenzonitrile.
What is the SMILES notation for 4-(3-bromophenyl)sulfanyl-3,5-difluorobenzonitrile?
The canonical SMILES for 4-(3-bromophenyl)sulfanyl-3,5-difluorobenzonitrile is N#Cc1cc(F)c(Sc2cccc(Br)c2)c(F)c1.
What is the InChIKey of 4-(3-bromophenyl)sulfanyl-3,5-difluorobenzonitrile?
The InChIKey is VOYVEQPGNYPDBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6BrF2NS/c14-9-2-1-3-10(6-9)18-13-11(15)4-8(7-17)5-12(13)16/h1-6H.
What are the key properties of 4-(3-bromophenyl)sulfanyl-3,5-difluorobenzonitrile?
4-(3-bromophenyl)sulfanyl-3,5-difluorobenzonitrile has a molecular weight of 326.17 g/mol, XLogP of 4.75, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromophenyl)sulfanyl-3,5-difluorobenzonitrile is sourced from PubChem (CID 81283712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).