4-bromo-1-(4-trimethylsilylphenyl)butane-1,2-diol

C13H21BrO2Si — CID 171892259

IUPAC4-bromo-1-(4-trimethylsilylphenyl)butane-1,2-diol
SMILESC[Si](C)(C)c1ccc(C(O)C(O)CCBr)cc1
InChIInChI=1S/C13H21BrO2Si/c1-17(2,3)11-6-4-10(5-7-11)13(16)12(15)8-9-14/h4-7,12-13,15-16H,8-9H2,1-3H3
InChIKeyXHRZJDQURDVNGL-UHFFFAOYSA-N
MW317.30 g/mol
LogP2.41
Rot. Bonds5

About 4-bromo-1-(4-trimethylsilylphenyl)butane-1,2-diol

4-bromo-1-(4-trimethylsilylphenyl)butane-1,2-diol (PubChem CID 171892259) has the molecular formula C13H21BrO2Si and a molecular weight of 317.30 g/mol. Its IUPAC name is 4-bromo-1-(4-trimethylsilylphenyl)butane-1,2-diol.

Molecular Properties

Compound Name4-bromo-1-(4-trimethylsilylphenyl)butane-1,2-diol
PubChem CID171892259
Molecular FormulaC13H21BrO2Si
Molecular Weight317.30 g/mol
Exact Mass316.05
IUPAC Name4-bromo-1-(4-trimethylsilylphenyl)butane-1,2-diol
SMILESC[Si](C)(C)c1ccc(C(O)C(O)CCBr)cc1
InChIInChI=1S/C13H21BrO2Si/c1-17(2,3)11-6-4-10(5-7-11)13(16)12(15)8-9-14/h4-7,12-13,15-16H,8-9H2,1-3H3
InChIKeyXHRZJDQURDVNGL-UHFFFAOYSA-N
XLogP2.41
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.30
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-1-[4-(bromomethyl)phenyl]butane-1,2-diol
CID 171893074
4-(4-bromo-1,2-dihydroxybutyl)benzonitrile
CID 171891735
4-(4-bromo-1,2-dihydroxybutyl)benzamide
CID 171892136
1-[4-(2-aminoethyl)phenyl]-4-bromobutane-1,2-diol
CID 171892061
4-bromo-1-(6-methoxy-3-pyridinyl)butane-1,2-diol
CID 171891786
4-bromo-1-(3,5-dimethylphenyl)butane-1,2-diol
CID 171891556
4-bromo-1-[2-(trifluoromethyl)pyrimidin-5-yl]butane-1,2-diol
CID 171892373
4-bromo-1-(2-chloropyrimidin-5-yl)butane-1,2-diol
CID 171891448
4-bromo-1-naphthalen-2-ylbutane-1,2-diol
CID 171892195
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
4-bromo-1-[3-methoxy-4-(trifluoromethyl)phenyl]butane-1,2-diol
CID 171892884

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-(4-trimethylsilylphenyl)butane-1,2-diol?
The IUPAC name of 4-bromo-1-(4-trimethylsilylphenyl)butane-1,2-diol (CID 171892259) is 4-bromo-1-(4-trimethylsilylphenyl)butane-1,2-diol.
What is the SMILES notation for 4-bromo-1-(4-trimethylsilylphenyl)butane-1,2-diol?
The canonical SMILES for 4-bromo-1-(4-trimethylsilylphenyl)butane-1,2-diol is C[Si](C)(C)c1ccc(C(O)C(O)CCBr)cc1.
What is the InChIKey of 4-bromo-1-(4-trimethylsilylphenyl)butane-1,2-diol?
The InChIKey is XHRZJDQURDVNGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21BrO2Si/c1-17(2,3)11-6-4-10(5-7-11)13(16)12(15)8-9-14/h4-7,12-13,15-16H,8-9H2,1-3H3.
What are the key properties of 4-bromo-1-(4-trimethylsilylphenyl)butane-1,2-diol?
4-bromo-1-(4-trimethylsilylphenyl)butane-1,2-diol has a molecular weight of 317.30 g/mol, XLogP of 2.41, 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-trimethylsilylphenyl)butane-1,2-diol is sourced from PubChem (CID 171892259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).