4-[(E)-2-bromo-2-fluoroethenyl]benzonitrile

C9H5BrFN — CID 11790880

IUPAC4-[(E)-2-bromo-2-fluoroethenyl]benzonitrile
SMILESN#Cc1ccc(/C=C(\F)Br)cc1
InChIInChI=1S/C9H5BrFN/c10-9(11)5-7-1-3-8(6-12)4-2-7/h1-5H/b9-5-
InChIKeyWKUYMHIYECIUPZ-UITAMQMPSA-N
MW226.05 g/mol
LogP3.22
Rot. Bonds1

About 4-[(E)-2-bromo-2-fluoroethenyl]benzonitrile

4-[(E)-2-bromo-2-fluoroethenyl]benzonitrile (PubChem CID 11790880) has the molecular formula C9H5BrFN and a molecular weight of 226.05 g/mol. Its IUPAC name is 4-[(E)-2-bromo-2-fluoroethenyl]benzonitrile.

Molecular Properties

Compound Name4-[(E)-2-bromo-2-fluoroethenyl]benzonitrile
PubChem CID11790880
Molecular FormulaC9H5BrFN
Molecular Weight226.05 g/mol
Exact Mass224.96
IUPAC Name4-[(E)-2-bromo-2-fluoroethenyl]benzonitrile
SMILESN#Cc1ccc(/C=C(\F)Br)cc1
InChIInChI=1S/C9H5BrFN/c10-9(11)5-7-1-3-8(6-12)4-2-7/h1-5H/b9-5-
InChIKeyWKUYMHIYECIUPZ-UITAMQMPSA-N
XLogP3.22
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.05
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-bromo-2-fluoroethenyl]benzonitrile?
The IUPAC name of 4-[(E)-2-bromo-2-fluoroethenyl]benzonitrile (CID 11790880) is 4-[(E)-2-bromo-2-fluoroethenyl]benzonitrile.
What is the SMILES notation for 4-[(E)-2-bromo-2-fluoroethenyl]benzonitrile?
The canonical SMILES for 4-[(E)-2-bromo-2-fluoroethenyl]benzonitrile is N#Cc1ccc(/C=C(\F)Br)cc1.
What is the InChIKey of 4-[(E)-2-bromo-2-fluoroethenyl]benzonitrile?
The InChIKey is WKUYMHIYECIUPZ-UITAMQMPSA-N. The full InChI is InChI=1S/C9H5BrFN/c10-9(11)5-7-1-3-8(6-12)4-2-7/h1-5H/b9-5-.
What are the key properties of 4-[(E)-2-bromo-2-fluoroethenyl]benzonitrile?
4-[(E)-2-bromo-2-fluoroethenyl]benzonitrile has a molecular weight of 226.05 g/mol, XLogP of 3.22, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-bromo-2-fluoroethenyl]benzonitrile is sourced from PubChem (CID 11790880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).