3-bromo-2-(bromomethyl)-4-fluorobenzonitrile

C8H4Br2FN — CID 131028928

IUPAC3-bromo-2-(bromomethyl)-4-fluorobenzonitrile
SMILESN#Cc1ccc(F)c(Br)c1CBr
InChIInChI=1S/C8H4Br2FN/c9-3-6-5(4-12)1-2-7(11)8(6)10/h1-2H,3H2
InChIKeyQTQWQBHRBKPYSX-UHFFFAOYSA-N
MW292.93 g/mol
LogP3.35
Rot. Bonds1

About 3-bromo-2-(bromomethyl)-4-fluorobenzonitrile

3-bromo-2-(bromomethyl)-4-fluorobenzonitrile (PubChem CID 131028928) has the molecular formula C8H4Br2FN and a molecular weight of 292.93 g/mol. Its IUPAC name is 3-bromo-2-(bromomethyl)-4-fluorobenzonitrile.

Molecular Properties

Compound Name3-bromo-2-(bromomethyl)-4-fluorobenzonitrile
PubChem CID131028928
Molecular FormulaC8H4Br2FN
Molecular Weight292.93 g/mol
Exact Mass290.87
IUPAC Name3-bromo-2-(bromomethyl)-4-fluorobenzonitrile
SMILESN#Cc1ccc(F)c(Br)c1CBr
InChIInChI=1S/C8H4Br2FN/c9-3-6-5(4-12)1-2-7(11)8(6)10/h1-2H,3H2
InChIKeyQTQWQBHRBKPYSX-UHFFFAOYSA-N
XLogP3.35
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.93
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-(bromomethyl)-4-fluorobenzonitrile?
The IUPAC name of 3-bromo-2-(bromomethyl)-4-fluorobenzonitrile (CID 131028928) is 3-bromo-2-(bromomethyl)-4-fluorobenzonitrile.
What is the SMILES notation for 3-bromo-2-(bromomethyl)-4-fluorobenzonitrile?
The canonical SMILES for 3-bromo-2-(bromomethyl)-4-fluorobenzonitrile is N#Cc1ccc(F)c(Br)c1CBr.
What is the InChIKey of 3-bromo-2-(bromomethyl)-4-fluorobenzonitrile?
The InChIKey is QTQWQBHRBKPYSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4Br2FN/c9-3-6-5(4-12)1-2-7(11)8(6)10/h1-2H,3H2.
What are the key properties of 3-bromo-2-(bromomethyl)-4-fluorobenzonitrile?
3-bromo-2-(bromomethyl)-4-fluorobenzonitrile has a molecular weight of 292.93 g/mol, XLogP of 3.35, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-(bromomethyl)-4-fluorobenzonitrile is sourced from PubChem (CID 131028928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).