4-[(E)-2-(4-bromo-2,3,5,6-tetrafluorophenyl)ethenyl]-2,3,5,6-tetrafluorobenzonitrile

C15H2BrF8N — CID 139195056

IUPAC4-[(E)-2-(4-bromo-2,3,5,6-tetrafluorophenyl)ethenyl]-2,3,5,6-tetrafluorobenzonitrile
SMILESN#Cc1c(F)c(F)c(/C=C/c2c(F)c(F)c(Br)c(F)c2F)c(F)c1F
InChIInChI=1S/C15H2BrF8N/c16-7-14(23)10(19)5(11(20)15(7)24)2-1-4-8(17)12(21)6(3-25)13(22)9(4)18/h1-2H/b2-1+
InChIKeyMJNXICAOMYFVLJ-OWOJBTEDSA-N
MW428.08 g/mol
LogP5.60
Rot. Bonds2

About 4-[(E)-2-(4-bromo-2,3,5,6-tetrafluorophenyl)ethenyl]-2,3,5,6-tetrafluorobenzonitrile

4-[(E)-2-(4-bromo-2,3,5,6-tetrafluorophenyl)ethenyl]-2,3,5,6-tetrafluorobenzonitrile (PubChem CID 139195056) has the molecular formula C15H2BrF8N and a molecular weight of 428.08 g/mol. Its IUPAC name is 4-[(E)-2-(4-bromo-2,3,5,6-tetrafluorophenyl)ethenyl]-2,3,5,6-tetrafluorobenzonitrile.

Molecular Properties

Compound Name4-[(E)-2-(4-bromo-2,3,5,6-tetrafluorophenyl)ethenyl]-2,3,5,6-tetrafluorobenzonitrile
PubChem CID139195056
Molecular FormulaC15H2BrF8N
Molecular Weight428.08 g/mol
Exact Mass426.92
IUPAC Name4-[(E)-2-(4-bromo-2,3,5,6-tetrafluorophenyl)ethenyl]-2,3,5,6-tetrafluorobenzonitrile
SMILESN#Cc1c(F)c(F)c(/C=C/c2c(F)c(F)c(Br)c(F)c2F)c(F)c1F
InChIInChI=1S/C15H2BrF8N/c16-7-14(23)10(19)5(11(20)15(7)24)2-1-4-8(17)12(21)6(3-25)13(22)9(4)18/h1-2H/b2-1+
InChIKeyMJNXICAOMYFVLJ-OWOJBTEDSA-N
XLogP5.60
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.08
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-(4-bromo-2,3,5,6-tetrafluorophenyl)ethenyl]-2,3,5,6-tetrafluorobenzonitrile?
The IUPAC name of 4-[(E)-2-(4-bromo-2,3,5,6-tetrafluorophenyl)ethenyl]-2,3,5,6-tetrafluorobenzonitrile (CID 139195056) is 4-[(E)-2-(4-bromo-2,3,5,6-tetrafluorophenyl)ethenyl]-2,3,5,6-tetrafluorobenzonitrile.
What is the SMILES notation for 4-[(E)-2-(4-bromo-2,3,5,6-tetrafluorophenyl)ethenyl]-2,3,5,6-tetrafluorobenzonitrile?
The canonical SMILES for 4-[(E)-2-(4-bromo-2,3,5,6-tetrafluorophenyl)ethenyl]-2,3,5,6-tetrafluorobenzonitrile is N#Cc1c(F)c(F)c(/C=C/c2c(F)c(F)c(Br)c(F)c2F)c(F)c1F.
What is the InChIKey of 4-[(E)-2-(4-bromo-2,3,5,6-tetrafluorophenyl)ethenyl]-2,3,5,6-tetrafluorobenzonitrile?
The InChIKey is MJNXICAOMYFVLJ-OWOJBTEDSA-N. The full InChI is InChI=1S/C15H2BrF8N/c16-7-14(23)10(19)5(11(20)15(7)24)2-1-4-8(17)12(21)6(3-25)13(22)9(4)18/h1-2H/b2-1+.
What are the key properties of 4-[(E)-2-(4-bromo-2,3,5,6-tetrafluorophenyl)ethenyl]-2,3,5,6-tetrafluorobenzonitrile?
4-[(E)-2-(4-bromo-2,3,5,6-tetrafluorophenyl)ethenyl]-2,3,5,6-tetrafluorobenzonitrile has a molecular weight of 428.08 g/mol, XLogP of 5.60, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-(4-bromo-2,3,5,6-tetrafluorophenyl)ethenyl]-2,3,5,6-tetrafluorobenzonitrile is sourced from PubChem (CID 139195056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).