3,6-dibromo-2-fluorobenzonitrile

C7H2Br2FN — CID 50997948

IUPAC3,6-dibromo-2-fluorobenzonitrile
SMILESN#Cc1c(Br)ccc(Br)c1F
InChIInChI=1S/C7H2Br2FN/c8-5-1-2-6(9)7(10)4(5)3-11/h1-2H
InChIKeyDZMCHPIKZPLJQF-UHFFFAOYSA-N
MW278.91 g/mol
LogP3.22
Rot. Bonds

About 3,6-dibromo-2-fluorobenzonitrile

3,6-dibromo-2-fluorobenzonitrile (PubChem CID 50997948) has the molecular formula C7H2Br2FN and a molecular weight of 278.91 g/mol. Its IUPAC name is 3,6-dibromo-2-fluorobenzonitrile.

Molecular Properties

Compound Name3,6-dibromo-2-fluorobenzonitrile
PubChem CID50997948
Molecular FormulaC7H2Br2FN
Molecular Weight278.91 g/mol
Exact Mass276.85
IUPAC Name3,6-dibromo-2-fluorobenzonitrile
SMILESN#Cc1c(Br)ccc(Br)c1F
InChIInChI=1S/C7H2Br2FN/c8-5-1-2-6(9)7(10)4(5)3-11/h1-2H
InChIKeyDZMCHPIKZPLJQF-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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Frequently Asked Questions

What is the IUPAC name of 3,6-dibromo-2-fluorobenzonitrile?
The IUPAC name of 3,6-dibromo-2-fluorobenzonitrile (CID 50997948) is 3,6-dibromo-2-fluorobenzonitrile.
What is the SMILES notation for 3,6-dibromo-2-fluorobenzonitrile?
The canonical SMILES for 3,6-dibromo-2-fluorobenzonitrile is N#Cc1c(Br)ccc(Br)c1F.
What is the InChIKey of 3,6-dibromo-2-fluorobenzonitrile?
The InChIKey is DZMCHPIKZPLJQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H2Br2FN/c8-5-1-2-6(9)7(10)4(5)3-11/h1-2H.
What are the key properties of 3,6-dibromo-2-fluorobenzonitrile?
3,6-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 3,6-dibromo-2-fluorobenzonitrile is sourced from PubChem (CID 50997948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).