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

C9H9Br2ClO2 — CID 171861069

IUPAC3-bromo-1-(3-bromo-4-chlorophenyl)propane-1,2-diol
SMILESOC(CBr)C(O)c1ccc(Cl)c(Br)c1
InChIInChI=1S/C9H9Br2ClO2/c10-4-8(13)9(14)5-1-2-7(12)6(11)3-5/h1-3,8-9,13-14H,4H2
InChIKeyUPFJPOXANQWKRN-UHFFFAOYSA-N
MW344.43 g/mol
LogP2.89
Rot. Bonds3

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

3-bromo-1-(3-bromo-4-chlorophenyl)propane-1,2-diol (PubChem CID 171861069) has the molecular formula C9H9Br2ClO2 and a molecular weight of 344.43 g/mol. Its IUPAC name is 3-bromo-1-(3-bromo-4-chlorophenyl)propane-1,2-diol.

Molecular Properties

Compound Name3-bromo-1-(3-bromo-4-chlorophenyl)propane-1,2-diol
PubChem CID171861069
Molecular FormulaC9H9Br2ClO2
Molecular Weight344.43 g/mol
Exact Mass341.87
IUPAC Name3-bromo-1-(3-bromo-4-chlorophenyl)propane-1,2-diol
SMILESOC(CBr)C(O)c1ccc(Cl)c(Br)c1
InChIInChI=1S/C9H9Br2ClO2/c10-4-8(13)9(14)5-1-2-7(12)6(11)3-5/h1-3,8-9,13-14H,4H2
InChIKeyUPFJPOXANQWKRN-UHFFFAOYSA-N
XLogP2.89
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.43
LogP ≤ 52.89
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

4-bromo-1-(3-bromo-4-chlorophenyl)butane-1,2-diol
CID 171893096
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
5-(3-bromo-1,2-dihydroxypropyl)-2-chlorobenzaldehyde
CID 171859881
(1R)-1-(3-bromo-4-chlorophenyl)ethanol
CID 112756230
amino-(3-bromo-4-chlorophenyl)methanol
CID 141216325
1-(4-bromo-3-chlorophenyl)-3-chloropropane-1,2-diol
CID 171863117
2-amino-1-(3-bromo-4-chlorophenyl)-2-phenylethanol
CID 83230882
3-bromo-1-(4-chloroquinolin-7-yl)propane-1,2-diol
CID 171860751
(3-bromo-4-chlorophenyl)-(4-butan-2-ylphenyl)methanol
CID 107991127
methyl 4-(3-bromo-4-chlorophenyl)-4-hydroxy-3-methylbutanoate
CID 83230986
(1S)-1-(3-bromo-4-chlorophenyl)prop-2-yn-1-ol
CID 130563381

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-(3-bromo-4-chlorophenyl)propane-1,2-diol?
The IUPAC name of 3-bromo-1-(3-bromo-4-chlorophenyl)propane-1,2-diol (CID 171861069) is 3-bromo-1-(3-bromo-4-chlorophenyl)propane-1,2-diol.
What is the SMILES notation for 3-bromo-1-(3-bromo-4-chlorophenyl)propane-1,2-diol?
The canonical SMILES for 3-bromo-1-(3-bromo-4-chlorophenyl)propane-1,2-diol is OC(CBr)C(O)c1ccc(Cl)c(Br)c1.
What is the InChIKey of 3-bromo-1-(3-bromo-4-chlorophenyl)propane-1,2-diol?
The InChIKey is UPFJPOXANQWKRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9Br2ClO2/c10-4-8(13)9(14)5-1-2-7(12)6(11)3-5/h1-3,8-9,13-14H,4H2.
What are the key properties of 3-bromo-1-(3-bromo-4-chlorophenyl)propane-1,2-diol?
3-bromo-1-(3-bromo-4-chlorophenyl)propane-1,2-diol has a molecular weight of 344.43 g/mol, XLogP of 2.89, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-(3-bromo-4-chlorophenyl)propane-1,2-diol is sourced from PubChem (CID 171861069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).