2-(2-bromo-5-chloro-4-fluorophenyl)acetonitrile

C8H4BrClFN — CID 68614664

IUPAC2-(2-bromo-5-chloro-4-fluorophenyl)acetonitrile
SMILESN#CCc1cc(Cl)c(F)cc1Br
InChIInChI=1S/C8H4BrClFN/c9-6-4-8(11)7(10)3-5(6)1-2-12/h3-4H,1H2
InChIKeyVOXYTQXMAQFJRV-UHFFFAOYSA-N
MW248.48 g/mol
LogP3.31
Rot. Bonds1

About 2-(2-bromo-5-chloro-4-fluorophenyl)acetonitrile

2-(2-bromo-5-chloro-4-fluorophenyl)acetonitrile (PubChem CID 68614664) has the molecular formula C8H4BrClFN and a molecular weight of 248.48 g/mol. Its IUPAC name is 2-(2-bromo-5-chloro-4-fluorophenyl)acetonitrile.

Molecular Properties

Compound Name2-(2-bromo-5-chloro-4-fluorophenyl)acetonitrile
PubChem CID68614664
Molecular FormulaC8H4BrClFN
Molecular Weight248.48 g/mol
Exact Mass246.92
IUPAC Name2-(2-bromo-5-chloro-4-fluorophenyl)acetonitrile
SMILESN#CCc1cc(Cl)c(F)cc1Br
InChIInChI=1S/C8H4BrClFN/c9-6-4-8(11)7(10)3-5(6)1-2-12/h3-4H,1H2
InChIKeyVOXYTQXMAQFJRV-UHFFFAOYSA-N
XLogP3.31
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.48
LogP ≤ 53.31
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 2-(2-bromo-5-chloro-4-fluorophenyl)acetonitrile?
The IUPAC name of 2-(2-bromo-5-chloro-4-fluorophenyl)acetonitrile (CID 68614664) is 2-(2-bromo-5-chloro-4-fluorophenyl)acetonitrile.
What is the SMILES notation for 2-(2-bromo-5-chloro-4-fluorophenyl)acetonitrile?
The canonical SMILES for 2-(2-bromo-5-chloro-4-fluorophenyl)acetonitrile is N#CCc1cc(Cl)c(F)cc1Br.
What is the InChIKey of 2-(2-bromo-5-chloro-4-fluorophenyl)acetonitrile?
The InChIKey is VOXYTQXMAQFJRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4BrClFN/c9-6-4-8(11)7(10)3-5(6)1-2-12/h3-4H,1H2.
What are the key properties of 2-(2-bromo-5-chloro-4-fluorophenyl)acetonitrile?
2-(2-bromo-5-chloro-4-fluorophenyl)acetonitrile has a molecular weight of 248.48 g/mol, XLogP of 3.31, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-5-chloro-4-fluorophenyl)acetonitrile is sourced from PubChem (CID 68614664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).