1-(1-bromoethyl)-3,5-dichlorobenzene

C8H7BrCl2 — CID 77231176

IUPAC1-(1-bromoethyl)-3,5-dichlorobenzene
SMILESCC(Br)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C8H7BrCl2/c1-5(9)6-2-7(10)4-8(11)3-6/h2-5H,1H3
InChIKeySNIWFTLCDIRNGX-UHFFFAOYSA-N
MW253.95 g/mol
LogP4.45
Rot. Bonds1

About 1-(1-bromoethyl)-3,5-dichlorobenzene

1-(1-bromoethyl)-3,5-dichlorobenzene (PubChem CID 77231176) has the molecular formula C8H7BrCl2 and a molecular weight of 253.95 g/mol. Its IUPAC name is 1-(1-bromoethyl)-3,5-dichlorobenzene.

Molecular Properties

Compound Name1-(1-bromoethyl)-3,5-dichlorobenzene
PubChem CID77231176
Molecular FormulaC8H7BrCl2
Molecular Weight253.95 g/mol
Exact Mass251.91
IUPAC Name1-(1-bromoethyl)-3,5-dichlorobenzene
SMILESCC(Br)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C8H7BrCl2/c1-5(9)6-2-7(10)4-8(11)3-6/h2-5H,1H3
InChIKeySNIWFTLCDIRNGX-UHFFFAOYSA-N
XLogP4.45
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.95
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1-(1-bromoethyl)-3,5-dichlorobenzene 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 1-(1-bromoethyl)-3,5-dichlorobenzene?
The IUPAC name of 1-(1-bromoethyl)-3,5-dichlorobenzene (CID 77231176) is 1-(1-bromoethyl)-3,5-dichlorobenzene.
What is the SMILES notation for 1-(1-bromoethyl)-3,5-dichlorobenzene?
The canonical SMILES for 1-(1-bromoethyl)-3,5-dichlorobenzene is CC(Br)c1cc(Cl)cc(Cl)c1.
What is the InChIKey of 1-(1-bromoethyl)-3,5-dichlorobenzene?
The InChIKey is SNIWFTLCDIRNGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BrCl2/c1-5(9)6-2-7(10)4-8(11)3-6/h2-5H,1H3.
What are the key properties of 1-(1-bromoethyl)-3,5-dichlorobenzene?
1-(1-bromoethyl)-3,5-dichlorobenzene has a molecular weight of 253.95 g/mol, XLogP of 4.45, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-bromoethyl)-3,5-dichlorobenzene is sourced from PubChem (CID 77231176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).