2-(4-bromophenyl)ethane-1,1-diol

C8H9BrO2 — CID 54153595

IUPAC2-(4-bromophenyl)ethane-1,1-diol
SMILESOC(O)Cc1ccc(Br)cc1
InChIInChI=1S/C8H9BrO2/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4,8,10-11H,5H2
InChIKeyOJLQZHIEFMAESW-UHFFFAOYSA-N
MW217.06 g/mol
LogP1.30
Rot. Bonds2

About 2-(4-bromophenyl)ethane-1,1-diol

2-(4-bromophenyl)ethane-1,1-diol (PubChem CID 54153595) has the molecular formula C8H9BrO2 and a molecular weight of 217.06 g/mol. Its IUPAC name is 2-(4-bromophenyl)ethane-1,1-diol.

Molecular Properties

Compound Name2-(4-bromophenyl)ethane-1,1-diol
PubChem CID54153595
Molecular FormulaC8H9BrO2
Molecular Weight217.06 g/mol
Exact Mass215.98
IUPAC Name2-(4-bromophenyl)ethane-1,1-diol
SMILESOC(O)Cc1ccc(Br)cc1
InChIInChI=1S/C8H9BrO2/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4,8,10-11H,5H2
InChIKeyOJLQZHIEFMAESW-UHFFFAOYSA-N
XLogP1.30
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.06
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 2-(4-bromophenyl)ethane-1,1-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

2-(4-bromophenyl)-1-fluoroethanol
CID 163366125
3-(4-bromophenyl)-1,1,1-trifluoropropan-2-ol
CID 25146473
1-(4-bromophenyl)-3,3-dimethylbutan-2-ol
CID 60798446
3-amino-4-(4-bromophenyl)butan-1-ol;hydrochloride
CID 69162278
1-bromo-4-(2-bromopropyl)benzene
CID 63017795
2-(4-bromophenyl)-1-(3,5-dichlorophenyl)ethanol
CID 63518260
2-(4-bromophenyl)-1-(5-bromo-2-pyridinyl)ethanol
CID 113393940
2-(4-ethenylphenyl)ethane-1,1-diol
CID 166912920
1-bromo-4-(2,2-dimethoxyethyl)benzene
CID 11550515
ethyl (2S)-3-(4-bromophenyl)-2-methylpropanoate
CID 129395857
2-(4-bromophenyl)-1-thiophen-3-ylethanol
CID 60797618
1-(4-bromophenyl)-4-(dimethylamino)butan-2-ol
CID 115346011

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)ethane-1,1-diol?
The IUPAC name of 2-(4-bromophenyl)ethane-1,1-diol (CID 54153595) is 2-(4-bromophenyl)ethane-1,1-diol.
What is the SMILES notation for 2-(4-bromophenyl)ethane-1,1-diol?
The canonical SMILES for 2-(4-bromophenyl)ethane-1,1-diol is OC(O)Cc1ccc(Br)cc1.
What is the InChIKey of 2-(4-bromophenyl)ethane-1,1-diol?
The InChIKey is OJLQZHIEFMAESW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BrO2/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4,8,10-11H,5H2.
What are the key properties of 2-(4-bromophenyl)ethane-1,1-diol?
2-(4-bromophenyl)ethane-1,1-diol has a molecular weight of 217.06 g/mol, XLogP of 1.30, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)ethane-1,1-diol is sourced from PubChem (CID 54153595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).