4-bromo-1-(2-chloro-6-methylphenyl)butane-1,2-diol

C11H14BrClO2 — CID 171891540

IUPAC4-bromo-1-(2-chloro-6-methylphenyl)butane-1,2-diol
SMILESCc1cccc(Cl)c1C(O)C(O)CCBr
InChIInChI=1S/C11H14BrClO2/c1-7-3-2-4-8(13)10(7)11(15)9(14)5-6-12/h2-4,9,11,14-15H,5-6H2,1H3
InChIKeyLVZVFMJWHSNFFN-UHFFFAOYSA-N
MW293.59 g/mol
LogP2.83
Rot. Bonds4

About 4-bromo-1-(2-chloro-6-methylphenyl)butane-1,2-diol

4-bromo-1-(2-chloro-6-methylphenyl)butane-1,2-diol (PubChem CID 171891540) has the molecular formula C11H14BrClO2 and a molecular weight of 293.59 g/mol. Its IUPAC name is 4-bromo-1-(2-chloro-6-methylphenyl)butane-1,2-diol.

Molecular Properties

Compound Name4-bromo-1-(2-chloro-6-methylphenyl)butane-1,2-diol
PubChem CID171891540
Molecular FormulaC11H14BrClO2
Molecular Weight293.59 g/mol
Exact Mass291.99
IUPAC Name4-bromo-1-(2-chloro-6-methylphenyl)butane-1,2-diol
SMILESCc1cccc(Cl)c1C(O)C(O)CCBr
InChIInChI=1S/C11H14BrClO2/c1-7-3-2-4-8(13)10(7)11(15)9(14)5-6-12/h2-4,9,11,14-15H,5-6H2,1H3
InChIKeyLVZVFMJWHSNFFN-UHFFFAOYSA-N
XLogP2.83
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.59
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-bromo-1-(2-chloro-6-methylphenyl)butane-1,2-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-bromo-1-(2,6-dichlorophenyl)propane-1,2-diol
CID 171859547
(1R)-1-(2,6-dichlorophenyl)hexane-1,2-diol
CID 66633917
(1S,2S)-1-(2-chloro-6-methylphenyl)-2-methoxypropan-1-ol
CID 90430903
4-bromo-1-(2,6-difluorophenyl)butane-1,2-diol
CID 171891582
4-bromo-1-(2,6-dichloro-4-fluorophenyl)butane-1,2-diol
CID 171891823
1-(2,6-dimethylphenyl)-4-(methylamino)butane-1,2-diol
CID 171889774
(3R)-3-amino-3-(2-chloro-6-methylphenyl)propan-1-ol
CID 55264930
1-chloro-3-methyl-2-propan-2-ylbenzene
CID 20768951
1-(2,6-dichlorophenyl)-3-sulfanylpropane-1,2-diol
CID 170819441
3-amino-1-(2,6-dichlorophenyl)propane-1,2-diol
CID 170827623
(1S)-1-(2-chloro-6-methylphenyl)propane-1,3-diamine
CID 130854028
3-chloro-1-(2-hydroxy-6-methylphenyl)propane-1,2-diol
CID 171861659

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-(2-chloro-6-methylphenyl)butane-1,2-diol?
The IUPAC name of 4-bromo-1-(2-chloro-6-methylphenyl)butane-1,2-diol (CID 171891540) is 4-bromo-1-(2-chloro-6-methylphenyl)butane-1,2-diol.
What is the SMILES notation for 4-bromo-1-(2-chloro-6-methylphenyl)butane-1,2-diol?
The canonical SMILES for 4-bromo-1-(2-chloro-6-methylphenyl)butane-1,2-diol is Cc1cccc(Cl)c1C(O)C(O)CCBr.
What is the InChIKey of 4-bromo-1-(2-chloro-6-methylphenyl)butane-1,2-diol?
The InChIKey is LVZVFMJWHSNFFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrClO2/c1-7-3-2-4-8(13)10(7)11(15)9(14)5-6-12/h2-4,9,11,14-15H,5-6H2,1H3.
What are the key properties of 4-bromo-1-(2-chloro-6-methylphenyl)butane-1,2-diol?
4-bromo-1-(2-chloro-6-methylphenyl)butane-1,2-diol has a molecular weight of 293.59 g/mol, XLogP of 2.83, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-(2-chloro-6-methylphenyl)butane-1,2-diol is sourced from PubChem (CID 171891540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).