3-bromo-1-(2,4,5-trichlorophenyl)propane-1,2-diol

C9H8BrCl3O2 — CID 171859795

IUPAC3-bromo-1-(2,4,5-trichlorophenyl)propane-1,2-diol
SMILESOC(CBr)C(O)c1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C9H8BrCl3O2/c10-3-8(14)9(15)4-1-6(12)7(13)2-5(4)11/h1-2,8-9,14-15H,3H2
InChIKeyBCIXWMMPQDFILC-UHFFFAOYSA-N
MW334.42 g/mol
LogP3.44
Rot. Bonds3

About 3-bromo-1-(2,4,5-trichlorophenyl)propane-1,2-diol

3-bromo-1-(2,4,5-trichlorophenyl)propane-1,2-diol (PubChem CID 171859795) has the molecular formula C9H8BrCl3O2 and a molecular weight of 334.42 g/mol. Its IUPAC name is 3-bromo-1-(2,4,5-trichlorophenyl)propane-1,2-diol.

Molecular Properties

Compound Name3-bromo-1-(2,4,5-trichlorophenyl)propane-1,2-diol
PubChem CID171859795
Molecular FormulaC9H8BrCl3O2
Molecular Weight334.42 g/mol
Exact Mass331.88
IUPAC Name3-bromo-1-(2,4,5-trichlorophenyl)propane-1,2-diol
SMILESOC(CBr)C(O)c1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C9H8BrCl3O2/c10-3-8(14)9(15)4-1-6(12)7(13)2-5(4)11/h1-2,8-9,14-15H,3H2
InChIKeyBCIXWMMPQDFILC-UHFFFAOYSA-N
XLogP3.44
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

3-bromo-1-(2-chloro-5-fluorophenyl)propane-1,2-diol
CID 171859545
3-bromo-1-(2-chloro-4-hydroxyphenyl)propane-1,2-diol
CID 171859575
3-bromo-1-(2,4,6-trichlorophenyl)propane-1,2-diol
CID 171861192
3-bromo-1-[2-chloro-4-(trifluoromethyl)phenyl]propane-1,2-diol
CID 171861128
4-(methylamino)-1-(2,4,5-trichlorophenyl)butane-1,2-diol
CID 171890030
1-(2-amino-3-chloro-5-fluorophenyl)-3-bromopropane-1,2-diol
CID 171860052
3-bromo-1-(4-chloro-2-fluorophenyl)propane-1,2-diol
CID 171859552
3-bromo-1-(5-chloro-2-hydroxy-3-methylphenyl)propane-1,2-diol
CID 171859874
3-bromo-1-(2,6-dichlorophenyl)propane-1,2-diol
CID 171859547
3-bromo-1-(3-bromo-4-chlorophenyl)propane-1,2-diol
CID 171861069
3-bromo-1-(2,3,6-trichlorophenyl)propane-1,2-diol
CID 171861198
(1R)-2-bromo-1-(2,4-dichloro-5-fluorophenyl)ethanol
CID 83001570

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-(2,4,5-trichlorophenyl)propane-1,2-diol?
The IUPAC name of 3-bromo-1-(2,4,5-trichlorophenyl)propane-1,2-diol (CID 171859795) is 3-bromo-1-(2,4,5-trichlorophenyl)propane-1,2-diol.
What is the SMILES notation for 3-bromo-1-(2,4,5-trichlorophenyl)propane-1,2-diol?
The canonical SMILES for 3-bromo-1-(2,4,5-trichlorophenyl)propane-1,2-diol is OC(CBr)C(O)c1cc(Cl)c(Cl)cc1Cl.
What is the InChIKey of 3-bromo-1-(2,4,5-trichlorophenyl)propane-1,2-diol?
The InChIKey is BCIXWMMPQDFILC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrCl3O2/c10-3-8(14)9(15)4-1-6(12)7(13)2-5(4)11/h1-2,8-9,14-15H,3H2.
What are the key properties of 3-bromo-1-(2,4,5-trichlorophenyl)propane-1,2-diol?
3-bromo-1-(2,4,5-trichlorophenyl)propane-1,2-diol has a molecular weight of 334.42 g/mol, XLogP of 3.44, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-(2,4,5-trichlorophenyl)propane-1,2-diol is sourced from PubChem (CID 171859795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).