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

C11H14BrClO2 — CID 171859812

IUPAC3-bromo-1-(4-chloro-3,5-dimethylphenyl)propane-1,2-diol
SMILESCc1cc(C(O)C(O)CBr)cc(C)c1Cl
InChIInChI=1S/C11H14BrClO2/c1-6-3-8(4-7(2)10(6)13)11(15)9(14)5-12/h3-4,9,11,14-15H,5H2,1-2H3
InChIKeyYGHHRIGDSRAOPU-UHFFFAOYSA-N
MW293.59 g/mol
LogP2.75
Rot. Bonds3

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

3-bromo-1-(4-chloro-3,5-dimethylphenyl)propane-1,2-diol (PubChem CID 171859812) has the molecular formula C11H14BrClO2 and a molecular weight of 293.59 g/mol. Its IUPAC name is 3-bromo-1-(4-chloro-3,5-dimethylphenyl)propane-1,2-diol.

Molecular Properties

Compound Name3-bromo-1-(4-chloro-3,5-dimethylphenyl)propane-1,2-diol
PubChem CID171859812
Molecular FormulaC11H14BrClO2
Molecular Weight293.59 g/mol
Exact Mass291.99
IUPAC Name3-bromo-1-(4-chloro-3,5-dimethylphenyl)propane-1,2-diol
SMILESCc1cc(C(O)C(O)CBr)cc(C)c1Cl
InChIInChI=1S/C11H14BrClO2/c1-6-3-8(4-7(2)10(6)13)11(15)9(14)5-12/h3-4,9,11,14-15H,5H2,1-2H3
InChIKeyYGHHRIGDSRAOPU-UHFFFAOYSA-N
XLogP2.75
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.59
LogP ≤ 52.75
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-amino-3-methylphenyl)-3-bromopropane-1,2-diol
CID 171859705
3-bromo-1-(4-fluoro-3-methylphenyl)propane-1,2-diol
CID 171859509
2-amino-1-(4-chloro-3,5-dimethylphenyl)ethanol
CID 84775613
3-bromo-1-(5-chloro-2-hydroxy-3-methylphenyl)propane-1,2-diol
CID 171859874
3-bromo-1-(3-bromo-4-chlorophenyl)propane-1,2-diol
CID 171861069
(1S)-1-(4-chloro-3,5-dimethylphenyl)butan-1-ol
CID 97293385
methyl 3-(4-chloro-3,5-dimethylphenyl)-2,3-dihydroxypropanoate
CID 171863894
3-bromo-1-(2,4,6-trichlorophenyl)propane-1,2-diol
CID 171861192
5-(3-bromo-1,2-dihydroxypropyl)benzene-1,3-dicarbaldehyde
CID 171860282
1-(4-chloro-3,5-dimethylphenyl)but-3-en-1-ol
CID 91655528
4-chloro-1-(4-hydroxy-3,5-dimethylphenyl)butane-1,2-diol
CID 171893737
3-bromo-1-(2,4,5-trichlorophenyl)propane-1,2-diol
CID 171859795

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-(4-chloro-3,5-dimethylphenyl)propane-1,2-diol?
The IUPAC name of 3-bromo-1-(4-chloro-3,5-dimethylphenyl)propane-1,2-diol (CID 171859812) is 3-bromo-1-(4-chloro-3,5-dimethylphenyl)propane-1,2-diol.
What is the SMILES notation for 3-bromo-1-(4-chloro-3,5-dimethylphenyl)propane-1,2-diol?
The canonical SMILES for 3-bromo-1-(4-chloro-3,5-dimethylphenyl)propane-1,2-diol is Cc1cc(C(O)C(O)CBr)cc(C)c1Cl.
What is the InChIKey of 3-bromo-1-(4-chloro-3,5-dimethylphenyl)propane-1,2-diol?
The InChIKey is YGHHRIGDSRAOPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrClO2/c1-6-3-8(4-7(2)10(6)13)11(15)9(14)5-12/h3-4,9,11,14-15H,5H2,1-2H3.
What are the key properties of 3-bromo-1-(4-chloro-3,5-dimethylphenyl)propane-1,2-diol?
3-bromo-1-(4-chloro-3,5-dimethylphenyl)propane-1,2-diol has a molecular weight of 293.59 g/mol, XLogP of 2.75, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-(4-chloro-3,5-dimethylphenyl)propane-1,2-diol is sourced from PubChem (CID 171859812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).