1-bromo-3-(chloromethyl)-2-fluoro-4-methylbenzene

C8H7BrClF — CID 83410170

IUPAC1-bromo-3-(chloromethyl)-2-fluoro-4-methylbenzene
SMILESCc1ccc(Br)c(F)c1CCl
InChIInChI=1S/C8H7BrClF/c1-5-2-3-7(9)8(11)6(5)4-10/h2-3H,4H2,1H3
InChIKeyJXXSWDAMOGOOMK-UHFFFAOYSA-N
MW237.50 g/mol
LogP3.64
Rot. Bonds1

About 1-bromo-3-(chloromethyl)-2-fluoro-4-methylbenzene

1-bromo-3-(chloromethyl)-2-fluoro-4-methylbenzene (PubChem CID 83410170) has the molecular formula C8H7BrClF and a molecular weight of 237.50 g/mol. Its IUPAC name is 1-bromo-3-(chloromethyl)-2-fluoro-4-methylbenzene.

Molecular Properties

Compound Name1-bromo-3-(chloromethyl)-2-fluoro-4-methylbenzene
PubChem CID83410170
Molecular FormulaC8H7BrClF
Molecular Weight237.50 g/mol
Exact Mass235.94
IUPAC Name1-bromo-3-(chloromethyl)-2-fluoro-4-methylbenzene
SMILESCc1ccc(Br)c(F)c1CCl
InChIInChI=1S/C8H7BrClF/c1-5-2-3-7(9)8(11)6(5)4-10/h2-3H,4H2,1H3
InChIKeyJXXSWDAMOGOOMK-UHFFFAOYSA-N
XLogP3.64
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.50
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-(chloromethyl)-2-fluoro-4-methylbenzene?
The IUPAC name of 1-bromo-3-(chloromethyl)-2-fluoro-4-methylbenzene (CID 83410170) is 1-bromo-3-(chloromethyl)-2-fluoro-4-methylbenzene.
What is the SMILES notation for 1-bromo-3-(chloromethyl)-2-fluoro-4-methylbenzene?
The canonical SMILES for 1-bromo-3-(chloromethyl)-2-fluoro-4-methylbenzene is Cc1ccc(Br)c(F)c1CCl.
What is the InChIKey of 1-bromo-3-(chloromethyl)-2-fluoro-4-methylbenzene?
The InChIKey is JXXSWDAMOGOOMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BrClF/c1-5-2-3-7(9)8(11)6(5)4-10/h2-3H,4H2,1H3.
What are the key properties of 1-bromo-3-(chloromethyl)-2-fluoro-4-methylbenzene?
1-bromo-3-(chloromethyl)-2-fluoro-4-methylbenzene has a molecular weight of 237.50 g/mol, XLogP of 3.64, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-(chloromethyl)-2-fluoro-4-methylbenzene is sourced from PubChem (CID 83410170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).