1-(4-bromo-3-chlorophenyl)-3-chloropropane-1,2-diol

C9H9BrCl2O2 — CID 171863117

IUPAC1-(4-bromo-3-chlorophenyl)-3-chloropropane-1,2-diol
SMILESOC(CCl)C(O)c1ccc(Br)c(Cl)c1
InChIInChI=1S/C9H9BrCl2O2/c10-6-2-1-5(3-7(6)12)9(14)8(13)4-11/h1-3,8-9,13-14H,4H2
InChIKeyVDOPHENZJVDNDR-UHFFFAOYSA-N
MW299.98 g/mol
LogP2.74
Rot. Bonds3

About 1-(4-bromo-3-chlorophenyl)-3-chloropropane-1,2-diol

1-(4-bromo-3-chlorophenyl)-3-chloropropane-1,2-diol (PubChem CID 171863117) has the molecular formula C9H9BrCl2O2 and a molecular weight of 299.98 g/mol. Its IUPAC name is 1-(4-bromo-3-chlorophenyl)-3-chloropropane-1,2-diol.

Molecular Properties

Compound Name1-(4-bromo-3-chlorophenyl)-3-chloropropane-1,2-diol
PubChem CID171863117
Molecular FormulaC9H9BrCl2O2
Molecular Weight299.98 g/mol
Exact Mass297.92
IUPAC Name1-(4-bromo-3-chlorophenyl)-3-chloropropane-1,2-diol
SMILESOC(CCl)C(O)c1ccc(Br)c(Cl)c1
InChIInChI=1S/C9H9BrCl2O2/c10-6-2-1-5(3-7(6)12)9(14)8(13)4-11/h1-3,8-9,13-14H,4H2
InChIKeyVDOPHENZJVDNDR-UHFFFAOYSA-N
XLogP2.74
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.98
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(4-bromo-3-chlorophenyl)-3-chloropropane-1,2-diol with MolForge

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

Launch Full Analysis

Related Compounds

3-amino-1-(4-bromo-3-chlorophenyl)-2-methylpropan-1-ol
CID 81308238
3-amino-1-(4-bromo-3-chlorophenyl)-2-phenylpropan-1-ol
CID 81307524
3-chloro-1-[4-chloro-3-(hydroxymethyl)phenyl]propane-1,2-diol
CID 171861934
3-amino-1-(4-bromo-3-chlorophenyl)-2-(4-methylphenyl)propan-1-ol
CID 81308542
3-bromo-1-(3-bromo-4-chlorophenyl)propane-1,2-diol
CID 171861069
2-amino-2-(4-bromo-3-chlorophenyl)ethanol
CID 77130463
4-bromo-1-(3-bromo-4-chlorophenyl)butane-1,2-diol
CID 171893096
1-bromo-2-chloro-4-propan-2-ylbenzene
CID 20739733
3-chloro-1-(4-chloroquinolin-7-yl)propane-1,2-diol
CID 171862802
1-(4-bromo-3-chlorophenyl)-3-methylbut-3-en-1-ol
CID 115816867
4-amino-1-(3-bromo-4-chlorophenyl)butane-1,2-diol
CID 171882344
1-(3-bromo-4-chlorophenyl)-4-sulfanylbutane-1,2-diol
CID 171875179

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3-chlorophenyl)-3-chloropropane-1,2-diol?
The IUPAC name of 1-(4-bromo-3-chlorophenyl)-3-chloropropane-1,2-diol (CID 171863117) is 1-(4-bromo-3-chlorophenyl)-3-chloropropane-1,2-diol.
What is the SMILES notation for 1-(4-bromo-3-chlorophenyl)-3-chloropropane-1,2-diol?
The canonical SMILES for 1-(4-bromo-3-chlorophenyl)-3-chloropropane-1,2-diol is OC(CCl)C(O)c1ccc(Br)c(Cl)c1.
What is the InChIKey of 1-(4-bromo-3-chlorophenyl)-3-chloropropane-1,2-diol?
The InChIKey is VDOPHENZJVDNDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrCl2O2/c10-6-2-1-5(3-7(6)12)9(14)8(13)4-11/h1-3,8-9,13-14H,4H2.
What are the key properties of 1-(4-bromo-3-chlorophenyl)-3-chloropropane-1,2-diol?
1-(4-bromo-3-chlorophenyl)-3-chloropropane-1,2-diol has a molecular weight of 299.98 g/mol, XLogP of 2.74, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-3-chlorophenyl)-3-chloropropane-1,2-diol is sourced from PubChem (CID 171863117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).