5-bromo-1-(chloromethyl)-3-methyl-2-octoxybenzene

C16H24BrClO — CID 112621183

IUPAC5-bromo-1-(chloromethyl)-3-methyl-2-octoxybenzene
SMILESCCCCCCCCOc1c(C)cc(Br)cc1CCl
InChIInChI=1S/C16H24BrClO/c1-3-4-5-6-7-8-9-19-16-13(2)10-15(17)11-14(16)12-18/h10-11H,3-9,12H2,1-2H3
InChIKeyFSLUTOWRQTYERB-UHFFFAOYSA-N
MW347.72 g/mol
LogP6.24
Rot. Bonds9

About 5-bromo-1-(chloromethyl)-3-methyl-2-octoxybenzene

5-bromo-1-(chloromethyl)-3-methyl-2-octoxybenzene (PubChem CID 112621183) has the molecular formula C16H24BrClO and a molecular weight of 347.72 g/mol. Its IUPAC name is 5-bromo-1-(chloromethyl)-3-methyl-2-octoxybenzene.

Molecular Properties

Compound Name5-bromo-1-(chloromethyl)-3-methyl-2-octoxybenzene
PubChem CID112621183
Molecular FormulaC16H24BrClO
Molecular Weight347.72 g/mol
Exact Mass346.07
IUPAC Name5-bromo-1-(chloromethyl)-3-methyl-2-octoxybenzene
SMILESCCCCCCCCOc1c(C)cc(Br)cc1CCl
InChIInChI=1S/C16H24BrClO/c1-3-4-5-6-7-8-9-19-16-13(2)10-15(17)11-14(16)12-18/h10-11H,3-9,12H2,1-2H3
InChIKeyFSLUTOWRQTYERB-UHFFFAOYSA-N
XLogP6.24
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.72
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-1-(chloromethyl)-3-methyl-2-pentoxybenzene
CID 112621234
(5-bromo-2-hexoxy-3-methylphenyl)methanamine
CID 112619692
1-(5-bromo-3-methyl-2-octoxyphenyl)-N-methylmethanamine
CID 115960948
2-(5-bromo-2-hexoxy-3-methylphenyl)ethanamine
CID 112621515
1-(5-bromo-2-heptoxy-3-methylphenyl)propan-2-amine
CID 115962769
5-bromo-1-(chloromethyl)-2-(3,3-dimethylbutoxy)-3-methylbenzene
CID 112621220
5-bromo-1-(chloromethyl)-2-[2-(2-methoxyethoxy)ethoxy]-3-methylbenzene
CID 112621295
5-bromo-2-[4-(4-bromo-2,6-dimethylphenoxy)butoxy]-1,3-dimethylbenzene
CID 58759064
5-(chloromethyl)-2-heptoxy-1,3-dimethylbenzene
CID 43129659
5-bromo-3-methyl-2-octoxybenzenesulfonyl chloride
CID 63495664
[5-bromo-2-(2-butoxyethoxy)-3-methylphenyl]methanol
CID 112621049
2-[5-bromo-2-(2-butoxyethoxy)-3-methylphenyl]ethanamine
CID 112621647

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-(chloromethyl)-3-methyl-2-octoxybenzene?
The IUPAC name of 5-bromo-1-(chloromethyl)-3-methyl-2-octoxybenzene (CID 112621183) is 5-bromo-1-(chloromethyl)-3-methyl-2-octoxybenzene.
What is the SMILES notation for 5-bromo-1-(chloromethyl)-3-methyl-2-octoxybenzene?
The canonical SMILES for 5-bromo-1-(chloromethyl)-3-methyl-2-octoxybenzene is CCCCCCCCOc1c(C)cc(Br)cc1CCl.
What is the InChIKey of 5-bromo-1-(chloromethyl)-3-methyl-2-octoxybenzene?
The InChIKey is FSLUTOWRQTYERB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BrClO/c1-3-4-5-6-7-8-9-19-16-13(2)10-15(17)11-14(16)12-18/h10-11H,3-9,12H2,1-2H3.
What are the key properties of 5-bromo-1-(chloromethyl)-3-methyl-2-octoxybenzene?
5-bromo-1-(chloromethyl)-3-methyl-2-octoxybenzene has a molecular weight of 347.72 g/mol, XLogP of 6.24, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-(chloromethyl)-3-methyl-2-octoxybenzene is sourced from PubChem (CID 112621183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).