4-bromo-1-[4-(bromomethyl)phenyl]butane-1,2-diol

C11H14Br2O2 — CID 171893074

IUPAC4-bromo-1-[4-(bromomethyl)phenyl]butane-1,2-diol
SMILESOC(CCBr)C(O)c1ccc(CBr)cc1
InChIInChI=1S/C11H14Br2O2/c12-6-5-10(14)11(15)9-3-1-8(7-13)2-4-9/h1-4,10-11,14-15H,5-7H2
InChIKeyMXTQPGUBPJEMKV-UHFFFAOYSA-N
MW338.04 g/mol
LogP2.76
Rot. Bonds5

About 4-bromo-1-[4-(bromomethyl)phenyl]butane-1,2-diol

4-bromo-1-[4-(bromomethyl)phenyl]butane-1,2-diol (PubChem CID 171893074) has the molecular formula C11H14Br2O2 and a molecular weight of 338.04 g/mol. Its IUPAC name is 4-bromo-1-[4-(bromomethyl)phenyl]butane-1,2-diol.

Molecular Properties

Compound Name4-bromo-1-[4-(bromomethyl)phenyl]butane-1,2-diol
PubChem CID171893074
Molecular FormulaC11H14Br2O2
Molecular Weight338.04 g/mol
Exact Mass335.94
IUPAC Name4-bromo-1-[4-(bromomethyl)phenyl]butane-1,2-diol
SMILESOC(CCBr)C(O)c1ccc(CBr)cc1
InChIInChI=1S/C11H14Br2O2/c12-6-5-10(14)11(15)9-3-1-8(7-13)2-4-9/h1-4,10-11,14-15H,5-7H2
InChIKeyMXTQPGUBPJEMKV-UHFFFAOYSA-N
XLogP2.76
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.04
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(2-aminoethyl)phenyl]-4-bromobutane-1,2-diol
CID 171892061
3-bromo-1-[4-(bromomethyl)phenyl]propane-1,2-diol
CID 171861047
4-(4-bromo-1,2-dihydroxybutyl)benzonitrile
CID 171891735
4-bromo-1-(4-trimethylsilylphenyl)butane-1,2-diol
CID 171892259
4-(4-bromo-1,2-dihydroxybutyl)benzamide
CID 171892136
4-bromo-1-(4-phenylmethoxyphenyl)butane-1,2-diol
CID 171893021
4-[4-(bromomethyl)phenyl]-3,4-dihydroxybutanamide
CID 171900239
4-bromo-1-naphthalen-2-ylbutane-1,2-diol
CID 171892195
1-[4-(bromomethyl)phenyl]ethanol
CID 90882765
4-bromo-1-(3,5-dimethylphenyl)butane-1,2-diol
CID 171891556
5-(4-bromo-1,2-dihydroxybutyl)-1H-pyridin-2-one
CID 171893071
4-bromo-1-(3-bromo-4-chlorophenyl)butane-1,2-diol
CID 171893096

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-[4-(bromomethyl)phenyl]butane-1,2-diol?
The IUPAC name of 4-bromo-1-[4-(bromomethyl)phenyl]butane-1,2-diol (CID 171893074) is 4-bromo-1-[4-(bromomethyl)phenyl]butane-1,2-diol.
What is the SMILES notation for 4-bromo-1-[4-(bromomethyl)phenyl]butane-1,2-diol?
The canonical SMILES for 4-bromo-1-[4-(bromomethyl)phenyl]butane-1,2-diol is OC(CCBr)C(O)c1ccc(CBr)cc1.
What is the InChIKey of 4-bromo-1-[4-(bromomethyl)phenyl]butane-1,2-diol?
The InChIKey is MXTQPGUBPJEMKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14Br2O2/c12-6-5-10(14)11(15)9-3-1-8(7-13)2-4-9/h1-4,10-11,14-15H,5-7H2.
What are the key properties of 4-bromo-1-[4-(bromomethyl)phenyl]butane-1,2-diol?
4-bromo-1-[4-(bromomethyl)phenyl]butane-1,2-diol has a molecular weight of 338.04 g/mol, XLogP of 2.76, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-[4-(bromomethyl)phenyl]butane-1,2-diol is sourced from PubChem (CID 171893074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).