2-bromo-1-chloro-5-fluoro-3-methylbenzene

C7H5BrClF — CID 50998614

IUPAC2-bromo-1-chloro-5-fluoro-3-methylbenzene
SMILESCc1cc(F)cc(Cl)c1Br
InChIInChI=1S/C7H5BrClF/c1-4-2-5(10)3-6(9)7(4)8/h2-3H,1H3
InChIKeyKTHJIXWGQDHQDZ-UHFFFAOYSA-N
MW223.47 g/mol
LogP3.55
Rot. Bonds

About 2-bromo-1-chloro-5-fluoro-3-methylbenzene

2-bromo-1-chloro-5-fluoro-3-methylbenzene (PubChem CID 50998614) has the molecular formula C7H5BrClF and a molecular weight of 223.47 g/mol. Its IUPAC name is 2-bromo-1-chloro-5-fluoro-3-methylbenzene.

Molecular Properties

Compound Name2-bromo-1-chloro-5-fluoro-3-methylbenzene
PubChem CID50998614
Molecular FormulaC7H5BrClF
Molecular Weight223.47 g/mol
Exact Mass221.92
IUPAC Name2-bromo-1-chloro-5-fluoro-3-methylbenzene
SMILESCc1cc(F)cc(Cl)c1Br
InChIInChI=1S/C7H5BrClF/c1-4-2-5(10)3-6(9)7(4)8/h2-3H,1H3
InChIKeyKTHJIXWGQDHQDZ-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

2-bromo-5-fluoro-3-methylphenol
CID 118995128
1-chloro-5-fluoro-3-methyl-2-methylsulfanylbenzene
CID 119009781
(4-bromo-3-chloro-5-methylphenyl)methanamine
CID 171014391
2,5-dibromo-1-fluoro-3-methylbenzene
CID 56604211
2-chloro-4-fluoro-6-methylbenzenesulfonamide
CID 119007559
2-bromo-3-chloro-5-fluorobenzenesulfonamide
CID 131622380
2-[bromo-(2-chloro-4-fluorophenyl)methyl]-5-fluoro-1,3-dimethylbenzene
CID 106879876
4-bromo-N-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylaniline
CID 107573481
2-bromo-6-chloro-4-fluoro-N-[1-(2,4,6-trimethylphenyl)ethyl]aniline
CID 107610244
3-chloro-5-fluoro-2-methylbenzenethiol
CID 130912771
2-bromo-4-fluoro-6-methylbenzenethiol
CID 50998036
2-bromo-4-fluoro-6-methylaniline
CID 2773378

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-chloro-5-fluoro-3-methylbenzene?
The IUPAC name of 2-bromo-1-chloro-5-fluoro-3-methylbenzene (CID 50998614) is 2-bromo-1-chloro-5-fluoro-3-methylbenzene.
What is the SMILES notation for 2-bromo-1-chloro-5-fluoro-3-methylbenzene?
The canonical SMILES for 2-bromo-1-chloro-5-fluoro-3-methylbenzene is Cc1cc(F)cc(Cl)c1Br.
What is the InChIKey of 2-bromo-1-chloro-5-fluoro-3-methylbenzene?
The InChIKey is KTHJIXWGQDHQDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5BrClF/c1-4-2-5(10)3-6(9)7(4)8/h2-3H,1H3.
What are the key properties of 2-bromo-1-chloro-5-fluoro-3-methylbenzene?
2-bromo-1-chloro-5-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 2-bromo-1-chloro-5-fluoro-3-methylbenzene is sourced from PubChem (CID 50998614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).