3-(2-bromoethyl)-2-fluoro-6-iodobenzonitrile

C9H6BrFIN — CID 174507157

IUPAC3-(2-bromoethyl)-2-fluoro-6-iodobenzonitrile
SMILESN#Cc1c(I)ccc(CCBr)c1F
InChIInChI=1S/C9H6BrFIN/c10-4-3-6-1-2-8(12)7(5-13)9(6)11/h1-2H,3-4H2
InChIKeyYWKUWPYASODWFV-UHFFFAOYSA-N
MW353.96 g/mol
LogP3.24
Rot. Bonds2

About 3-(2-bromoethyl)-2-fluoro-6-iodobenzonitrile

3-(2-bromoethyl)-2-fluoro-6-iodobenzonitrile (PubChem CID 174507157) has the molecular formula C9H6BrFIN and a molecular weight of 353.96 g/mol. Its IUPAC name is 3-(2-bromoethyl)-2-fluoro-6-iodobenzonitrile.

Molecular Properties

Compound Name3-(2-bromoethyl)-2-fluoro-6-iodobenzonitrile
PubChem CID174507157
Molecular FormulaC9H6BrFIN
Molecular Weight353.96 g/mol
Exact Mass352.87
IUPAC Name3-(2-bromoethyl)-2-fluoro-6-iodobenzonitrile
SMILESN#Cc1c(I)ccc(CCBr)c1F
InChIInChI=1S/C9H6BrFIN/c10-4-3-6-1-2-8(12)7(5-13)9(6)11/h1-2H,3-4H2
InChIKeyYWKUWPYASODWFV-UHFFFAOYSA-N
XLogP3.24
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.96
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-bromoethyl)-2-fluoro-6-iodobenzonitrile?
The IUPAC name of 3-(2-bromoethyl)-2-fluoro-6-iodobenzonitrile (CID 174507157) is 3-(2-bromoethyl)-2-fluoro-6-iodobenzonitrile.
What is the SMILES notation for 3-(2-bromoethyl)-2-fluoro-6-iodobenzonitrile?
The canonical SMILES for 3-(2-bromoethyl)-2-fluoro-6-iodobenzonitrile is N#Cc1c(I)ccc(CCBr)c1F.
What is the InChIKey of 3-(2-bromoethyl)-2-fluoro-6-iodobenzonitrile?
The InChIKey is YWKUWPYASODWFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrFIN/c10-4-3-6-1-2-8(12)7(5-13)9(6)11/h1-2H,3-4H2.
What are the key properties of 3-(2-bromoethyl)-2-fluoro-6-iodobenzonitrile?
3-(2-bromoethyl)-2-fluoro-6-iodobenzonitrile has a molecular weight of 353.96 g/mol, XLogP of 3.24, 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-fluoro-6-iodobenzonitrile is sourced from PubChem (CID 174507157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).