3-bromo-5-(3,4-difluorophenyl)sulfanylbenzonitrile

C13H6BrF2NS — CID 102818405

IUPAC3-bromo-5-(3,4-difluorophenyl)sulfanylbenzonitrile
SMILESN#Cc1cc(Br)cc(Sc2ccc(F)c(F)c2)c1
InChIInChI=1S/C13H6BrF2NS/c14-9-3-8(7-17)4-11(5-9)18-10-1-2-12(15)13(16)6-10/h1-6H
InChIKeyQFKZTDGTRKMYAK-UHFFFAOYSA-N
MW326.17 g/mol
LogP4.75
Rot. Bonds2

About 3-bromo-5-(3,4-difluorophenyl)sulfanylbenzonitrile

3-bromo-5-(3,4-difluorophenyl)sulfanylbenzonitrile (PubChem CID 102818405) has the molecular formula C13H6BrF2NS and a molecular weight of 326.17 g/mol. Its IUPAC name is 3-bromo-5-(3,4-difluorophenyl)sulfanylbenzonitrile.

Molecular Properties

Compound Name3-bromo-5-(3,4-difluorophenyl)sulfanylbenzonitrile
PubChem CID102818405
Molecular FormulaC13H6BrF2NS
Molecular Weight326.17 g/mol
Exact Mass324.94
IUPAC Name3-bromo-5-(3,4-difluorophenyl)sulfanylbenzonitrile
SMILESN#Cc1cc(Br)cc(Sc2ccc(F)c(F)c2)c1
InChIInChI=1S/C13H6BrF2NS/c14-9-3-8(7-17)4-11(5-9)18-10-1-2-12(15)13(16)6-10/h1-6H
InChIKeyQFKZTDGTRKMYAK-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 3-bromo-5-(3,4-difluorophenyl)sulfanylbenzonitrile?
The IUPAC name of 3-bromo-5-(3,4-difluorophenyl)sulfanylbenzonitrile (CID 102818405) is 3-bromo-5-(3,4-difluorophenyl)sulfanylbenzonitrile.
What is the SMILES notation for 3-bromo-5-(3,4-difluorophenyl)sulfanylbenzonitrile?
The canonical SMILES for 3-bromo-5-(3,4-difluorophenyl)sulfanylbenzonitrile is N#Cc1cc(Br)cc(Sc2ccc(F)c(F)c2)c1.
What is the InChIKey of 3-bromo-5-(3,4-difluorophenyl)sulfanylbenzonitrile?
The InChIKey is QFKZTDGTRKMYAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6BrF2NS/c14-9-3-8(7-17)4-11(5-9)18-10-1-2-12(15)13(16)6-10/h1-6H.
What are the key properties of 3-bromo-5-(3,4-difluorophenyl)sulfanylbenzonitrile?
3-bromo-5-(3,4-difluorophenyl)sulfanylbenzonitrile 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 3-bromo-5-(3,4-difluorophenyl)sulfanylbenzonitrile is sourced from PubChem (CID 102818405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).