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

C16H16BrClO — CID 113276988

IUPAC2-(bromomethyl)-1-chloro-3-[(2,5-dimethylphenyl)methoxy]benzene
SMILESCc1ccc(C)c(COc2cccc(Cl)c2CBr)c1
InChIInChI=1S/C16H16BrClO/c1-11-6-7-12(2)13(8-11)10-19-16-5-3-4-15(18)14(16)9-17/h3-8H,9-10H2,1-2H3
InChIKeyAYJHEHMKJAGBTI-UHFFFAOYSA-N
MW339.66 g/mol
LogP5.43
Rot. Bonds4

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

2-(bromomethyl)-1-chloro-3-[(2,5-dimethylphenyl)methoxy]benzene (PubChem CID 113276988) has the molecular formula C16H16BrClO and a molecular weight of 339.66 g/mol. Its IUPAC name is 2-(bromomethyl)-1-chloro-3-[(2,5-dimethylphenyl)methoxy]benzene.

Molecular Properties

Compound Name2-(bromomethyl)-1-chloro-3-[(2,5-dimethylphenyl)methoxy]benzene
PubChem CID113276988
Molecular FormulaC16H16BrClO
Molecular Weight339.66 g/mol
Exact Mass338.01
IUPAC Name2-(bromomethyl)-1-chloro-3-[(2,5-dimethylphenyl)methoxy]benzene
SMILESCc1ccc(C)c(COc2cccc(Cl)c2CBr)c1
InChIInChI=1S/C16H16BrClO/c1-11-6-7-12(2)13(8-11)10-19-16-5-3-4-15(18)14(16)9-17/h3-8H,9-10H2,1-2H3
InChIKeyAYJHEHMKJAGBTI-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-(bromomethyl)-1-chloro-3-[(4-methylphenyl)methoxy]benzene
CID 113277003
1-(bromomethyl)-3-chloro-2-[(2,5-dimethylphenyl)methoxy]benzene
CID 112613816
1,4-dimethyl-2-[(2-methylphenoxy)methyl]benzene
CID 60627928
1-[(5-bromo-2-methoxyphenyl)methoxy]-2-(bromomethyl)-3-chlorobenzene
CID 114321006
2-bromo-4-(bromomethyl)-1-[(2,5-dimethylphenyl)methoxy]benzene
CID 63534722
1-[(4-bromo-2-fluorophenyl)methoxy]-2-(bromomethyl)-3-chlorobenzene
CID 113276980
1-bromo-2-[[2-(bromomethyl)-3-chlorophenoxy]methyl]-4-methoxybenzene
CID 114321028
2-(bromomethyl)-1-[(2,5-dimethylphenyl)methoxy]-4-fluorobenzene
CID 107698949
4-[[2-(bromomethyl)-3-chlorophenoxy]methyl]-3-chlorobenzonitrile
CID 102668795
2-[[2-(bromomethyl)-3-chlorophenoxy]methyl]-5-methyl-2,3-dihydro-1-benzofuran
CID 114320962
1-[2-(bromomethyl)-3-chlorophenoxy]-2-tert-butyl-4-methylbenzene
CID 107086562
2-[3-chloro-2-[(2,5-dimethylphenyl)methoxy]phenyl]ethanamine
CID 115957754

Frequently Asked Questions

What is the IUPAC name of 2-(bromomethyl)-1-chloro-3-[(2,5-dimethylphenyl)methoxy]benzene?
The IUPAC name of 2-(bromomethyl)-1-chloro-3-[(2,5-dimethylphenyl)methoxy]benzene (CID 113276988) is 2-(bromomethyl)-1-chloro-3-[(2,5-dimethylphenyl)methoxy]benzene.
What is the SMILES notation for 2-(bromomethyl)-1-chloro-3-[(2,5-dimethylphenyl)methoxy]benzene?
The canonical SMILES for 2-(bromomethyl)-1-chloro-3-[(2,5-dimethylphenyl)methoxy]benzene is Cc1ccc(C)c(COc2cccc(Cl)c2CBr)c1.
What is the InChIKey of 2-(bromomethyl)-1-chloro-3-[(2,5-dimethylphenyl)methoxy]benzene?
The InChIKey is AYJHEHMKJAGBTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrClO/c1-11-6-7-12(2)13(8-11)10-19-16-5-3-4-15(18)14(16)9-17/h3-8H,9-10H2,1-2H3.
What are the key properties of 2-(bromomethyl)-1-chloro-3-[(2,5-dimethylphenyl)methoxy]benzene?
2-(bromomethyl)-1-chloro-3-[(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 2-(bromomethyl)-1-chloro-3-[(2,5-dimethylphenyl)methoxy]benzene is sourced from PubChem (CID 113276988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).