1-(bromomethyl)-3-chloro-2-[(2,5-dimethylphenyl)methoxy]benzene

C16H16BrClO — CID 112613816

IUPAC1-(bromomethyl)-3-chloro-2-[(2,5-dimethylphenyl)methoxy]benzene
SMILESCc1ccc(C)c(COc2c(Cl)cccc2CBr)c1
InChIInChI=1S/C16H16BrClO/c1-11-6-7-12(2)14(8-11)10-19-16-13(9-17)4-3-5-15(16)18/h3-8H,9-10H2,1-2H3
InChIKeyMVJYKTIZDJPFCI-UHFFFAOYSA-N
MW339.66 g/mol
LogP5.43
Rot. Bonds4

About 1-(bromomethyl)-3-chloro-2-[(2,5-dimethylphenyl)methoxy]benzene

1-(bromomethyl)-3-chloro-2-[(2,5-dimethylphenyl)methoxy]benzene (PubChem CID 112613816) has the molecular formula C16H16BrClO and a molecular weight of 339.66 g/mol. Its IUPAC name is 1-(bromomethyl)-3-chloro-2-[(2,5-dimethylphenyl)methoxy]benzene.

Molecular Properties

Compound Name1-(bromomethyl)-3-chloro-2-[(2,5-dimethylphenyl)methoxy]benzene
PubChem CID112613816
Molecular FormulaC16H16BrClO
Molecular Weight339.66 g/mol
Exact Mass338.01
IUPAC Name1-(bromomethyl)-3-chloro-2-[(2,5-dimethylphenyl)methoxy]benzene
SMILESCc1ccc(C)c(COc2c(Cl)cccc2CBr)c1
InChIInChI=1S/C16H16BrClO/c1-11-6-7-12(2)14(8-11)10-19-16-13(9-17)4-3-5-15(16)18/h3-8H,9-10H2,1-2H3
InChIKeyMVJYKTIZDJPFCI-UHFFFAOYSA-N
XLogP5.43
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.66
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-[3-chloro-2-[(2,5-dimethylphenyl)methoxy]phenyl]ethanamine
CID 115957754
2-(bromomethyl)-1-chloro-3-[(2,5-dimethylphenyl)methoxy]benzene
CID 113276988
3-chloro-2-[(2,5-dimethylphenyl)methoxy]benzoic acid
CID 115955919
1-(bromomethyl)-2-[(2,6-dichlorophenyl)methoxy]-3-methylbenzene
CID 112614167
1-chloro-3-(chloromethyl)-2-[(2-methoxy-5-methylphenyl)methoxy]benzene
CID 115956557
1-(bromomethyl)-3-chloro-2-[(4-ethylphenyl)methoxy]benzene
CID 112613813
1-(bromomethyl)-3-fluoro-2-[(5-fluoro-2-methylphenyl)methoxy]benzene
CID 105372213
2-[[2-(bromomethyl)-6-chlorophenoxy]methyl]pyrimidine
CID 112613819
2-[[2-(bromomethyl)phenyl]methoxy]-1,4-dimethylbenzene
CID 90113514
1-[[2-(bromomethyl)-6-chlorophenoxy]methyl]-2-methyl-3-nitrobenzene
CID 115956758
1-(bromomethyl)-3-chloro-2-[(3-fluorophenyl)methoxy]benzene
CID 112613744
1-(bromomethyl)-3-chloro-2-[(4-methoxyphenyl)methoxy]benzene
CID 112613844

Frequently Asked Questions

What is the IUPAC name of 1-(bromomethyl)-3-chloro-2-[(2,5-dimethylphenyl)methoxy]benzene?
The IUPAC name of 1-(bromomethyl)-3-chloro-2-[(2,5-dimethylphenyl)methoxy]benzene (CID 112613816) is 1-(bromomethyl)-3-chloro-2-[(2,5-dimethylphenyl)methoxy]benzene.
What is the SMILES notation for 1-(bromomethyl)-3-chloro-2-[(2,5-dimethylphenyl)methoxy]benzene?
The canonical SMILES for 1-(bromomethyl)-3-chloro-2-[(2,5-dimethylphenyl)methoxy]benzene is Cc1ccc(C)c(COc2c(Cl)cccc2CBr)c1.
What is the InChIKey of 1-(bromomethyl)-3-chloro-2-[(2,5-dimethylphenyl)methoxy]benzene?
The InChIKey is MVJYKTIZDJPFCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrClO/c1-11-6-7-12(2)14(8-11)10-19-16-13(9-17)4-3-5-15(16)18/h3-8H,9-10H2,1-2H3.
What are the key properties of 1-(bromomethyl)-3-chloro-2-[(2,5-dimethylphenyl)methoxy]benzene?
1-(bromomethyl)-3-chloro-2-[(2,5-dimethylphenyl)methoxy]benzene has a molecular weight of 339.66 g/mol, XLogP of 5.43, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(bromomethyl)-3-chloro-2-[(2,5-dimethylphenyl)methoxy]benzene is sourced from PubChem (CID 112613816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).