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

C7H5BrClF — CID 52982962

IUPAC1-bromo-3-chloro-2-fluoro-4-methylbenzene
SMILESCc1ccc(Br)c(F)c1Cl
InChIInChI=1S/C7H5BrClF/c1-4-2-3-5(8)7(10)6(4)9/h2-3H,1H3
InChIKeyNZMSYYMOERIMAG-UHFFFAOYSA-N
MW223.47 g/mol
LogP3.55
Rot. Bonds

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

1-bromo-3-chloro-2-fluoro-4-methylbenzene (PubChem CID 52982962) has the molecular formula C7H5BrClF and a molecular weight of 223.47 g/mol. Its IUPAC name is 1-bromo-3-chloro-2-fluoro-4-methylbenzene.

Molecular Properties

Compound Name1-bromo-3-chloro-2-fluoro-4-methylbenzene
PubChem CID52982962
Molecular FormulaC7H5BrClF
Molecular Weight223.47 g/mol
Exact Mass221.92
IUPAC Name1-bromo-3-chloro-2-fluoro-4-methylbenzene
SMILESCc1ccc(Br)c(F)c1Cl
InChIInChI=1S/C7H5BrClF/c1-4-2-3-5(8)7(10)6(4)9/h2-3H,1H3
InChIKeyNZMSYYMOERIMAG-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_2', 'substructure': 'N/A'}

Analyze 1-bromo-3-chloro-2-fluoro-4-methylbenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-chloro-2-fluoro-4-methylbenzene?
The IUPAC name of 1-bromo-3-chloro-2-fluoro-4-methylbenzene (CID 52982962) is 1-bromo-3-chloro-2-fluoro-4-methylbenzene.
What is the SMILES notation for 1-bromo-3-chloro-2-fluoro-4-methylbenzene?
The canonical SMILES for 1-bromo-3-chloro-2-fluoro-4-methylbenzene is Cc1ccc(Br)c(F)c1Cl.
What is the InChIKey of 1-bromo-3-chloro-2-fluoro-4-methylbenzene?
The InChIKey is NZMSYYMOERIMAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5BrClF/c1-4-2-3-5(8)7(10)6(4)9/h2-3H,1H3.
What are the key properties of 1-bromo-3-chloro-2-fluoro-4-methylbenzene?
1-bromo-3-chloro-2-fluoro-4-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-3-chloro-2-fluoro-4-methylbenzene is sourced from PubChem (CID 52982962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).