2-bromo-3-fluoro-5-iodobenzonitrile

C7H2BrFIN — CID 171033099

IUPAC2-bromo-3-fluoro-5-iodobenzonitrile
SMILESN#Cc1cc(I)cc(F)c1Br
InChIInChI=1S/C7H2BrFIN/c8-7-4(3-11)1-5(10)2-6(7)9/h1-2H
InChIKeyUFQPVHFZBHCGST-UHFFFAOYSA-N
MW325.91 g/mol
LogP3.06
Rot. Bonds

About 2-bromo-3-fluoro-5-iodobenzonitrile

2-bromo-3-fluoro-5-iodobenzonitrile (PubChem CID 171033099) has the molecular formula C7H2BrFIN and a molecular weight of 325.91 g/mol. Its IUPAC name is 2-bromo-3-fluoro-5-iodobenzonitrile.

Molecular Properties

Compound Name2-bromo-3-fluoro-5-iodobenzonitrile
PubChem CID171033099
Molecular FormulaC7H2BrFIN
Molecular Weight325.91 g/mol
Exact Mass324.84
IUPAC Name2-bromo-3-fluoro-5-iodobenzonitrile
SMILESN#Cc1cc(I)cc(F)c1Br
InChIInChI=1S/C7H2BrFIN/c8-7-4(3-11)1-5(10)2-6(7)9/h1-2H
InChIKeyUFQPVHFZBHCGST-UHFFFAOYSA-N
XLogP3.06
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.91
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-fluoro-5-iodobenzonitrile?
The IUPAC name of 2-bromo-3-fluoro-5-iodobenzonitrile (CID 171033099) is 2-bromo-3-fluoro-5-iodobenzonitrile.
What is the SMILES notation for 2-bromo-3-fluoro-5-iodobenzonitrile?
The canonical SMILES for 2-bromo-3-fluoro-5-iodobenzonitrile is N#Cc1cc(I)cc(F)c1Br.
What is the InChIKey of 2-bromo-3-fluoro-5-iodobenzonitrile?
The InChIKey is UFQPVHFZBHCGST-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H2BrFIN/c8-7-4(3-11)1-5(10)2-6(7)9/h1-2H.
What are the key properties of 2-bromo-3-fluoro-5-iodobenzonitrile?
2-bromo-3-fluoro-5-iodobenzonitrile has a molecular weight of 325.91 g/mol, XLogP of 3.06, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-fluoro-5-iodobenzonitrile is sourced from PubChem (CID 171033099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).