4,5-dibromo-2-fluorobenzonitrile

C7H2Br2FN — CID 118846547

IUPAC4,5-dibromo-2-fluorobenzonitrile
SMILESN#Cc1cc(Br)c(Br)cc1F
InChIInChI=1S/C7H2Br2FN/c8-5-1-4(3-11)7(10)2-6(5)9/h1-2H
InChIKeyHKFLVKOIAOQCBQ-UHFFFAOYSA-N
MW278.91 g/mol
LogP3.22
Rot. Bonds

About 4,5-dibromo-2-fluorobenzonitrile

4,5-dibromo-2-fluorobenzonitrile (PubChem CID 118846547) has the molecular formula C7H2Br2FN and a molecular weight of 278.91 g/mol. Its IUPAC name is 4,5-dibromo-2-fluorobenzonitrile.

Molecular Properties

Compound Name4,5-dibromo-2-fluorobenzonitrile
PubChem CID118846547
Molecular FormulaC7H2Br2FN
Molecular Weight278.91 g/mol
Exact Mass276.85
IUPAC Name4,5-dibromo-2-fluorobenzonitrile
SMILESN#Cc1cc(Br)c(Br)cc1F
InChIInChI=1S/C7H2Br2FN/c8-5-1-4(3-11)7(10)2-6(5)9/h1-2H
InChIKeyHKFLVKOIAOQCBQ-UHFFFAOYSA-N
XLogP3.22
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.91
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-6-fluorobenzene-1,3-dicarbonitrile;methane
CID 159531778
4-bromo-2-fluoro-5-methylbenzonitrile
CID 34175419
5-bromo-2-fluoro-4-hydroxybenzonitrile
CID 90427411
5-amino-4-bromo-2-fluorobenzonitrile
CID 53415061
5-bromo-2-fluoro-4-(methylamino)benzonitrile
CID 157360752
4-(aminomethyl)-5-bromo-2-fluorobenzonitrile
CID 171014396
4-bromo-5-ethenyl-2-fluorobenzonitrile
CID 170902724
2,4,5-tribromobenzonitrile
CID 119003034
5-bromo-2-fluoro-4-(fluoromethoxy)benzonitrile
CID 177183901
methyl 2-(2-bromo-4-cyano-5-fluorophenyl)acetate
CID 131256038
3-bromo-5-fluoro-2-hydroxybenzonitrile
CID 23148942
ethyl 2-bromo-5-cyano-4-fluorobenzoate
CID 121227696

Frequently Asked Questions

What is the IUPAC name of 4,5-dibromo-2-fluorobenzonitrile?
The IUPAC name of 4,5-dibromo-2-fluorobenzonitrile (CID 118846547) is 4,5-dibromo-2-fluorobenzonitrile.
What is the SMILES notation for 4,5-dibromo-2-fluorobenzonitrile?
The canonical SMILES for 4,5-dibromo-2-fluorobenzonitrile is N#Cc1cc(Br)c(Br)cc1F.
What is the InChIKey of 4,5-dibromo-2-fluorobenzonitrile?
The InChIKey is HKFLVKOIAOQCBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H2Br2FN/c8-5-1-4(3-11)7(10)2-6(5)9/h1-2H.
What are the key properties of 4,5-dibromo-2-fluorobenzonitrile?
4,5-dibromo-2-fluorobenzonitrile has a molecular weight of 278.91 g/mol, XLogP of 3.22, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dibromo-2-fluorobenzonitrile is sourced from PubChem (CID 118846547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).