3-[5-bromo-3-(bromomethyl)-2-fluorophenyl]propanenitrile

C10H8Br2FN — CID 130140680

IUPAC3-[5-bromo-3-(bromomethyl)-2-fluorophenyl]propanenitrile
SMILESN#CCCc1cc(Br)cc(CBr)c1F
InChIInChI=1S/C10H8Br2FN/c11-6-8-5-9(12)4-7(10(8)13)2-1-3-14/h4-5H,1-2,6H2
InChIKeyLXGXOROBEHEVCL-UHFFFAOYSA-N
MW320.99 g/mol
LogP3.94
Rot. Bonds3

About 3-[5-bromo-3-(bromomethyl)-2-fluorophenyl]propanenitrile

3-[5-bromo-3-(bromomethyl)-2-fluorophenyl]propanenitrile (PubChem CID 130140680) has the molecular formula C10H8Br2FN and a molecular weight of 320.99 g/mol. Its IUPAC name is 3-[5-bromo-3-(bromomethyl)-2-fluorophenyl]propanenitrile.

Molecular Properties

Compound Name3-[5-bromo-3-(bromomethyl)-2-fluorophenyl]propanenitrile
PubChem CID130140680
Molecular FormulaC10H8Br2FN
Molecular Weight320.99 g/mol
Exact Mass318.90
IUPAC Name3-[5-bromo-3-(bromomethyl)-2-fluorophenyl]propanenitrile
SMILESN#CCCc1cc(Br)cc(CBr)c1F
InChIInChI=1S/C10H8Br2FN/c11-6-8-5-9(12)4-7(10(8)13)2-1-3-14/h4-5H,1-2,6H2
InChIKeyLXGXOROBEHEVCL-UHFFFAOYSA-N
XLogP3.94
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.99
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3-[5-bromo-3-(bromomethyl)-2-fluorophenyl]propanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[5-bromo-3-(bromomethyl)-2-fluorophenyl]propanenitrile?
The IUPAC name of 3-[5-bromo-3-(bromomethyl)-2-fluorophenyl]propanenitrile (CID 130140680) is 3-[5-bromo-3-(bromomethyl)-2-fluorophenyl]propanenitrile.
What is the SMILES notation for 3-[5-bromo-3-(bromomethyl)-2-fluorophenyl]propanenitrile?
The canonical SMILES for 3-[5-bromo-3-(bromomethyl)-2-fluorophenyl]propanenitrile is N#CCCc1cc(Br)cc(CBr)c1F.
What is the InChIKey of 3-[5-bromo-3-(bromomethyl)-2-fluorophenyl]propanenitrile?
The InChIKey is LXGXOROBEHEVCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8Br2FN/c11-6-8-5-9(12)4-7(10(8)13)2-1-3-14/h4-5H,1-2,6H2.
What are the key properties of 3-[5-bromo-3-(bromomethyl)-2-fluorophenyl]propanenitrile?
3-[5-bromo-3-(bromomethyl)-2-fluorophenyl]propanenitrile has a molecular weight of 320.99 g/mol, XLogP of 3.94, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-bromo-3-(bromomethyl)-2-fluorophenyl]propanenitrile is sourced from PubChem (CID 130140680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).