1-bromo-4-chloro-2-fluoro-3-methylbenzene

C7H5BrClF — CID 13340108

IUPAC1-bromo-4-chloro-2-fluoro-3-methylbenzene
SMILESCc1c(Cl)ccc(Br)c1F
InChIInChI=1S/C7H5BrClF/c1-4-6(9)3-2-5(8)7(4)10/h2-3H,1H3
InChIKeyCKQJSLXOBAZJLD-UHFFFAOYSA-N
MW223.47 g/mol
LogP3.55
Rot. Bonds

About 1-bromo-4-chloro-2-fluoro-3-methylbenzene

1-bromo-4-chloro-2-fluoro-3-methylbenzene (PubChem CID 13340108) has the molecular formula C7H5BrClF and a molecular weight of 223.47 g/mol. Its IUPAC name is 1-bromo-4-chloro-2-fluoro-3-methylbenzene.

Molecular Properties

Compound Name1-bromo-4-chloro-2-fluoro-3-methylbenzene
PubChem CID13340108
Molecular FormulaC7H5BrClF
Molecular Weight223.47 g/mol
Exact Mass221.92
IUPAC Name1-bromo-4-chloro-2-fluoro-3-methylbenzene
SMILESCc1c(Cl)ccc(Br)c1F
InChIInChI=1S/C7H5BrClF/c1-4-6(9)3-2-5(8)7(4)10/h2-3H,1H3
InChIKeyCKQJSLXOBAZJLD-UHFFFAOYSA-N
XLogP3.55
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.47
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

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1-(3-bromo-6-chloro-2-fluorophenyl)ethanone
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1-chloro-3-fluoro-4-(fluoromethyl)-2-methylbenzene
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1-bromo-4-chloro-2-fluoro-3-(3-fluoropropyl)benzene
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1-bromo-2-chloro-4-fluoro-3-methylbenzene
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1-bromo-4-chloro-3-methyl-2-prop-1-en-2-ylbenzene
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1-bromo-4-chloro-2-(2-chloroethyl)-3-fluorobenzene
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Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-chloro-2-fluoro-3-methylbenzene?
The IUPAC name of 1-bromo-4-chloro-2-fluoro-3-methylbenzene (CID 13340108) is 1-bromo-4-chloro-2-fluoro-3-methylbenzene.
What is the SMILES notation for 1-bromo-4-chloro-2-fluoro-3-methylbenzene?
The canonical SMILES for 1-bromo-4-chloro-2-fluoro-3-methylbenzene is Cc1c(Cl)ccc(Br)c1F.
What is the InChIKey of 1-bromo-4-chloro-2-fluoro-3-methylbenzene?
The InChIKey is CKQJSLXOBAZJLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5BrClF/c1-4-6(9)3-2-5(8)7(4)10/h2-3H,1H3.
What are the key properties of 1-bromo-4-chloro-2-fluoro-3-methylbenzene?
1-bromo-4-chloro-2-fluoro-3-methylbenzene has a molecular weight of 223.47 g/mol, XLogP of 3.55, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-chloro-2-fluoro-3-methylbenzene is sourced from PubChem (CID 13340108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).