3-(2-bromoethyl)-2-chloro-4-fluorobenzonitrile

C9H6BrClFN — CID 67007019

IUPAC3-(2-bromoethyl)-2-chloro-4-fluorobenzonitrile
SMILESN#Cc1ccc(F)c(CCBr)c1Cl
InChIInChI=1S/C9H6BrClFN/c10-4-3-7-8(12)2-1-6(5-13)9(7)11/h1-2H,3-4H2
InChIKeyFKWSUYXMCBYJQE-UHFFFAOYSA-N
MW262.51 g/mol
LogP3.29
Rot. Bonds2

About 3-(2-bromoethyl)-2-chloro-4-fluorobenzonitrile

3-(2-bromoethyl)-2-chloro-4-fluorobenzonitrile (PubChem CID 67007019) has the molecular formula C9H6BrClFN and a molecular weight of 262.51 g/mol. Its IUPAC name is 3-(2-bromoethyl)-2-chloro-4-fluorobenzonitrile.

Molecular Properties

Compound Name3-(2-bromoethyl)-2-chloro-4-fluorobenzonitrile
PubChem CID67007019
Molecular FormulaC9H6BrClFN
Molecular Weight262.51 g/mol
Exact Mass260.94
IUPAC Name3-(2-bromoethyl)-2-chloro-4-fluorobenzonitrile
SMILESN#Cc1ccc(F)c(CCBr)c1Cl
InChIInChI=1S/C9H6BrClFN/c10-4-3-7-8(12)2-1-6(5-13)9(7)11/h1-2H,3-4H2
InChIKeyFKWSUYXMCBYJQE-UHFFFAOYSA-N
XLogP3.29
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.51
LogP ≤ 53.29
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-(2-bromoethyl)-2-chloro-4-fluorobenzonitrile?
The IUPAC name of 3-(2-bromoethyl)-2-chloro-4-fluorobenzonitrile (CID 67007019) is 3-(2-bromoethyl)-2-chloro-4-fluorobenzonitrile.
What is the SMILES notation for 3-(2-bromoethyl)-2-chloro-4-fluorobenzonitrile?
The canonical SMILES for 3-(2-bromoethyl)-2-chloro-4-fluorobenzonitrile is N#Cc1ccc(F)c(CCBr)c1Cl.
What is the InChIKey of 3-(2-bromoethyl)-2-chloro-4-fluorobenzonitrile?
The InChIKey is FKWSUYXMCBYJQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrClFN/c10-4-3-7-8(12)2-1-6(5-13)9(7)11/h1-2H,3-4H2.
What are the key properties of 3-(2-bromoethyl)-2-chloro-4-fluorobenzonitrile?
3-(2-bromoethyl)-2-chloro-4-fluorobenzonitrile has a molecular weight of 262.51 g/mol, XLogP of 3.29, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromoethyl)-2-chloro-4-fluorobenzonitrile is sourced from PubChem (CID 67007019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).