2-bromo-4-(chloromethyl)-1-phenylbenzene

C13H10BrCl — CID 174628158

IUPAC2-bromo-4-(chloromethyl)-1-phenylbenzene
SMILESClCc1ccc(-c2ccccc2)c(Br)c1
InChIInChI=1S/C13H10BrCl/c14-13-8-10(9-15)6-7-12(13)11-4-2-1-3-5-11/h1-8H,9H2
InChIKeyFQOCGNCMIQNSHP-UHFFFAOYSA-N
MW281.58 g/mol
LogP4.85
Rot. Bonds2

About 2-bromo-4-(chloromethyl)-1-phenylbenzene

2-bromo-4-(chloromethyl)-1-phenylbenzene (PubChem CID 174628158) has the molecular formula C13H10BrCl and a molecular weight of 281.58 g/mol. Its IUPAC name is 2-bromo-4-(chloromethyl)-1-phenylbenzene.

Molecular Properties

Compound Name2-bromo-4-(chloromethyl)-1-phenylbenzene
PubChem CID174628158
Molecular FormulaC13H10BrCl
Molecular Weight281.58 g/mol
Exact Mass279.97
IUPAC Name2-bromo-4-(chloromethyl)-1-phenylbenzene
SMILESClCc1ccc(-c2ccccc2)c(Br)c1
InChIInChI=1S/C13H10BrCl/c14-13-8-10(9-15)6-7-12(13)11-4-2-1-3-5-11/h1-8H,9H2
InChIKeyFQOCGNCMIQNSHP-UHFFFAOYSA-N
XLogP4.85
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.58
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 2-bromo-4-(chloromethyl)-1-phenylbenzene 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 2-bromo-4-(chloromethyl)-1-phenylbenzene?
The IUPAC name of 2-bromo-4-(chloromethyl)-1-phenylbenzene (CID 174628158) is 2-bromo-4-(chloromethyl)-1-phenylbenzene.
What is the SMILES notation for 2-bromo-4-(chloromethyl)-1-phenylbenzene?
The canonical SMILES for 2-bromo-4-(chloromethyl)-1-phenylbenzene is ClCc1ccc(-c2ccccc2)c(Br)c1.
What is the InChIKey of 2-bromo-4-(chloromethyl)-1-phenylbenzene?
The InChIKey is FQOCGNCMIQNSHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrCl/c14-13-8-10(9-15)6-7-12(13)11-4-2-1-3-5-11/h1-8H,9H2.
What are the key properties of 2-bromo-4-(chloromethyl)-1-phenylbenzene?
2-bromo-4-(chloromethyl)-1-phenylbenzene has a molecular weight of 281.58 g/mol, XLogP of 4.85, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-(chloromethyl)-1-phenylbenzene is sourced from PubChem (CID 174628158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).