1-(5-bromo-2-methylphenyl)-4-chlorobutane-1,2-diol

C11H14BrClO2 — CID 171894867

IUPAC1-(5-bromo-2-methylphenyl)-4-chlorobutane-1,2-diol
SMILESCc1ccc(Br)cc1C(O)C(O)CCCl
InChIInChI=1S/C11H14BrClO2/c1-7-2-3-8(12)6-9(7)11(15)10(14)4-5-13/h2-3,6,10-11,14-15H,4-5H2,1H3
InChIKeyROKURBCHRBQPFQ-UHFFFAOYSA-N
MW293.59 g/mol
LogP2.78
Rot. Bonds4

About 1-(5-bromo-2-methylphenyl)-4-chlorobutane-1,2-diol

1-(5-bromo-2-methylphenyl)-4-chlorobutane-1,2-diol (PubChem CID 171894867) has the molecular formula C11H14BrClO2 and a molecular weight of 293.59 g/mol. Its IUPAC name is 1-(5-bromo-2-methylphenyl)-4-chlorobutane-1,2-diol.

Molecular Properties

Compound Name1-(5-bromo-2-methylphenyl)-4-chlorobutane-1,2-diol
PubChem CID171894867
Molecular FormulaC11H14BrClO2
Molecular Weight293.59 g/mol
Exact Mass291.99
IUPAC Name1-(5-bromo-2-methylphenyl)-4-chlorobutane-1,2-diol
SMILESCc1ccc(Br)cc1C(O)C(O)CCCl
InChIInChI=1S/C11H14BrClO2/c1-7-2-3-8(12)6-9(7)11(15)10(14)4-5-13/h2-3,6,10-11,14-15H,4-5H2,1H3
InChIKeyROKURBCHRBQPFQ-UHFFFAOYSA-N
XLogP2.78
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 ≤ 52.78
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-(4-chloro-1,2-dihydroxybutyl)-4-methylbenzonitrile
CID 171893855
3-(4-chloro-1,2-dihydroxybutyl)-4-methylbenzoic acid
CID 171894105
4-chloro-1-(2-methyl-5-nitrophenyl)butane-1,2-diol
CID 171894274
S-[3-(5-bromo-2-methylphenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170823001
N-[4-(4-bromo-2-methylphenyl)-3,4-dihydroxybutyl]acetamide
CID 171884118
1-(5-bromo-2-chlorophenyl)-4-(methylamino)butane-1,2-diol
CID 171891291
3-(5-bromo-2-methylphenyl)-2,3-dihydroxypropanoic acid
CID 170825023
4-chloro-1-(4-hydroxy-3,5-dimethylphenyl)butane-1,2-diol
CID 171893737
1-(2,5-dimethylphenyl)butane-1,2,4-triol
CID 171871856
1-(2-amino-3,5-dimethylphenyl)-4-chlorobutane-1,2-diol
CID 171893848
1-(5-bromo-2-methylphenyl)octan-1-ol
CID 115783049
1-(5-bromo-2-methylphenyl)decan-1-ol
CID 115782829

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-methylphenyl)-4-chlorobutane-1,2-diol?
The IUPAC name of 1-(5-bromo-2-methylphenyl)-4-chlorobutane-1,2-diol (CID 171894867) is 1-(5-bromo-2-methylphenyl)-4-chlorobutane-1,2-diol.
What is the SMILES notation for 1-(5-bromo-2-methylphenyl)-4-chlorobutane-1,2-diol?
The canonical SMILES for 1-(5-bromo-2-methylphenyl)-4-chlorobutane-1,2-diol is Cc1ccc(Br)cc1C(O)C(O)CCCl.
What is the InChIKey of 1-(5-bromo-2-methylphenyl)-4-chlorobutane-1,2-diol?
The InChIKey is ROKURBCHRBQPFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrClO2/c1-7-2-3-8(12)6-9(7)11(15)10(14)4-5-13/h2-3,6,10-11,14-15H,4-5H2,1H3.
What are the key properties of 1-(5-bromo-2-methylphenyl)-4-chlorobutane-1,2-diol?
1-(5-bromo-2-methylphenyl)-4-chlorobutane-1,2-diol has a molecular weight of 293.59 g/mol, XLogP of 2.78, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-methylphenyl)-4-chlorobutane-1,2-diol is sourced from PubChem (CID 171894867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).