3-(2,6-dibromo-4-fluorophenyl)prop-2-enenitrile

C9H4Br2FN — CID 169484391

IUPAC3-(2,6-dibromo-4-fluorophenyl)prop-2-enenitrile
SMILESN#CC=Cc1c(Br)cc(F)cc1Br
InChIInChI=1S/C9H4Br2FN/c10-8-4-6(12)5-9(11)7(8)2-1-3-13/h1-2,4-5H
InChIKeyOCWBDGVNEGJIBN-UHFFFAOYSA-N
MW304.94 g/mol
LogP3.89
Rot. Bonds1

About 3-(2,6-dibromo-4-fluorophenyl)prop-2-enenitrile

3-(2,6-dibromo-4-fluorophenyl)prop-2-enenitrile (PubChem CID 169484391) has the molecular formula C9H4Br2FN and a molecular weight of 304.94 g/mol. Its IUPAC name is 3-(2,6-dibromo-4-fluorophenyl)prop-2-enenitrile.

Molecular Properties

Compound Name3-(2,6-dibromo-4-fluorophenyl)prop-2-enenitrile
PubChem CID169484391
Molecular FormulaC9H4Br2FN
Molecular Weight304.94 g/mol
Exact Mass302.87
IUPAC Name3-(2,6-dibromo-4-fluorophenyl)prop-2-enenitrile
SMILESN#CC=Cc1c(Br)cc(F)cc1Br
InChIInChI=1S/C9H4Br2FN/c10-8-4-6(12)5-9(11)7(8)2-1-3-13/h1-2,4-5H
InChIKeyOCWBDGVNEGJIBN-UHFFFAOYSA-N
XLogP3.89
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.94
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2,6-dibromo-4-fluorophenyl)prop-2-enenitrile?
The IUPAC name of 3-(2,6-dibromo-4-fluorophenyl)prop-2-enenitrile (CID 169484391) is 3-(2,6-dibromo-4-fluorophenyl)prop-2-enenitrile.
What is the SMILES notation for 3-(2,6-dibromo-4-fluorophenyl)prop-2-enenitrile?
The canonical SMILES for 3-(2,6-dibromo-4-fluorophenyl)prop-2-enenitrile is N#CC=Cc1c(Br)cc(F)cc1Br.
What is the InChIKey of 3-(2,6-dibromo-4-fluorophenyl)prop-2-enenitrile?
The InChIKey is OCWBDGVNEGJIBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4Br2FN/c10-8-4-6(12)5-9(11)7(8)2-1-3-13/h1-2,4-5H.
What are the key properties of 3-(2,6-dibromo-4-fluorophenyl)prop-2-enenitrile?
3-(2,6-dibromo-4-fluorophenyl)prop-2-enenitrile has a molecular weight of 304.94 g/mol, XLogP of 3.89, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-dibromo-4-fluorophenyl)prop-2-enenitrile is sourced from PubChem (CID 169484391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).