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

C10H11Br2ClO2 — CID 171893096

IUPAC4-bromo-1-(3-bromo-4-chlorophenyl)butane-1,2-diol
SMILESOC(CCBr)C(O)c1ccc(Cl)c(Br)c1
InChIInChI=1S/C10H11Br2ClO2/c11-4-3-9(14)10(15)6-1-2-8(13)7(12)5-6/h1-2,5,9-10,14-15H,3-4H2
InChIKeyBHDOPBPHYKSPAI-UHFFFAOYSA-N
MW358.46 g/mol
LogP3.28
Rot. Bonds4

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

4-bromo-1-(3-bromo-4-chlorophenyl)butane-1,2-diol (PubChem CID 171893096) has the molecular formula C10H11Br2ClO2 and a molecular weight of 358.46 g/mol. Its IUPAC name is 4-bromo-1-(3-bromo-4-chlorophenyl)butane-1,2-diol.

Molecular Properties

Compound Name4-bromo-1-(3-bromo-4-chlorophenyl)butane-1,2-diol
PubChem CID171893096
Molecular FormulaC10H11Br2ClO2
Molecular Weight358.46 g/mol
Exact Mass355.88
IUPAC Name4-bromo-1-(3-bromo-4-chlorophenyl)butane-1,2-diol
SMILESOC(CCBr)C(O)c1ccc(Cl)c(Br)c1
InChIInChI=1S/C10H11Br2ClO2/c11-4-3-9(14)10(15)6-1-2-8(13)7(12)5-6/h1-2,5,9-10,14-15H,3-4H2
InChIKeyBHDOPBPHYKSPAI-UHFFFAOYSA-N
XLogP3.28
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.46
LogP ≤ 53.28
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

3-bromo-1-(3-bromo-4-chlorophenyl)propane-1,2-diol
CID 171861069
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
4-bromo-1-(4-chloro-3-methoxyphenyl)butane-1,2-diol
CID 171891906
1-[5-(4-bromo-1,2-dihydroxybutyl)-2-chlorophenyl]ethanone
CID 171892331
4-(4-bromo-1,2-dihydroxybutyl)-2-chlorobenzenesulfonamide
CID 171892695
4-bromo-1-(2-chloro-4-pyridinyl)butane-1,2-diol
CID 171891492
4-bromo-1-naphthalen-2-ylbutane-1,2-diol
CID 171892195
(1R)-1-(3-bromo-4-chlorophenyl)ethanol
CID 112756230
4-bromo-1-[4-(bromomethyl)phenyl]butane-1,2-diol
CID 171893074
amino-(3-bromo-4-chlorophenyl)methanol
CID 141216325
4-bromo-1-(5,6-dichloro-3-pyridinyl)butane-1,2-diol
CID 171891754

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-(3-bromo-4-chlorophenyl)butane-1,2-diol?
The IUPAC name of 4-bromo-1-(3-bromo-4-chlorophenyl)butane-1,2-diol (CID 171893096) is 4-bromo-1-(3-bromo-4-chlorophenyl)butane-1,2-diol.
What is the SMILES notation for 4-bromo-1-(3-bromo-4-chlorophenyl)butane-1,2-diol?
The canonical SMILES for 4-bromo-1-(3-bromo-4-chlorophenyl)butane-1,2-diol is OC(CCBr)C(O)c1ccc(Cl)c(Br)c1.
What is the InChIKey of 4-bromo-1-(3-bromo-4-chlorophenyl)butane-1,2-diol?
The InChIKey is BHDOPBPHYKSPAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11Br2ClO2/c11-4-3-9(14)10(15)6-1-2-8(13)7(12)5-6/h1-2,5,9-10,14-15H,3-4H2.
What are the key properties of 4-bromo-1-(3-bromo-4-chlorophenyl)butane-1,2-diol?
4-bromo-1-(3-bromo-4-chlorophenyl)butane-1,2-diol has a molecular weight of 358.46 g/mol, XLogP of 3.28, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-(3-bromo-4-chlorophenyl)butane-1,2-diol is sourced from PubChem (CID 171893096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).